13108-19-5|10-Aminodecanoic acid| Ambeed

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Quality Control of [ 13108-19-5 ] Purity: 97% SDS Specification

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Product Details of [ 13108-19-5 ]

CAS No. :	13108-19-5
Formula :	C₁₀H₂₁NO₂
M.W :	187.28
SMILES Code :	O=C(O)CCCCCCCCCN
MDL No. :	MFCD00270349
InChI Key :	XAUQWYHSQICPAZ-UHFFFAOYSA-N
Pubchem ID :	83150

Safety of [ 13108-19-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 13108-19-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	0
Fraction Csp3	0.9
Num. rotatable bonds	9
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	54.66
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	63.32 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.09
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	-1.57
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.15
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.7
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.85
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.24

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	0.58
Solubility	715.0 mg/ml ; 3.82 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Highly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	0.75
Solubility	1050.0 mg/ml ; 5.6 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Highly soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.54
Solubility	0.541 mg/ml ; 0.00289 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-8.56 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.6

Application In Synthesis of [ 13108-19-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 13108-19-5 ]

[ 13108-19-5 ] Synthesis Path-Downstream 1~35

1
[ 67-56-1 ]
[ 13108-19-5 ]
[ 106590-42-5 ]

Yield	Reaction Conditions	Operation in experiment
89%	With acetyl chloride; at 0℃; for 3h;Inert atmosphere; Reflux;	Freshly distilled acetyl chloride (1.70 mL, 23.90 mmol) was added dropwise to a stirred suspension of <strong>[13108-19-5]10-aminodecanoic acid</strong> 12 (1.80 g, 9.61 mmol) in anhydrous MeOH (20 mL) under N2 atmosphere at 0 °C. Once the addition was complete, the mixture was heated under reflux for 3 h. After completion of the reaction, the solvent and excess acetyl chloride were distilled off under reduced pressure affording the corresponding methyl 10-aminodecanoate as a white solid (89percent), which was used in the next reaction without further purification. Lithium aluminum hydride (1.65 g, 17.20 mmol) was added in small portions to a stirred suspension of the amino ester intermediate (1.73 g, 8.57 mmol) in anhydrous THF (100 mL) at 0 °C. The reaction mixture was heated under reflux for 48 h, then cooled to room temperature and poured into crushed ice. The aqueous layer was vigorously extracted with CH2Cl2 (6 x 80 mL) and the combined organic phases were washed with brine and dried over anhydrous Na2SO4. The solvent was evaporated under reduced pressure and the crude product was recrystallized to obtain pure 16 (0.92 g, 62percent).

References: [1]European Journal of Medicinal Chemistry,2015,vol. 101,p. 367 - 383.
[2]Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica,1950,vol. 46,p. 727,731.

2
[ 123-99-9 ]
[ 13108-19-5 ]

References: [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1906,vol. 143,p. 362.

3
[ 1009-89-8 ]
[ 13108-19-5 ]

References: [1]Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica,1950,vol. 46,p. 727,731.

4
[ 35147-40-1 ]
[ 13108-19-5 ]

References: [1]Journal of Polymer Science,1948,vol. 3,p. 85,89.
[2]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1946,p. 68.
Chem.Abstr.,1948,p. 5849.

5
[ 99175-22-1 ]
[ 13108-19-5 ]

References: [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2418,2422;engl.Ausg.S.2481,2484.

6
[ 37027-56-8 ]
[ 13108-19-5 ]

References: [1],1958,vol. 5,p. 53,59.
Chem.Abstr.,1961,p. 10310.

7
[ 5810-19-5 ]
[ 13108-19-5 ]

References: [1]Kogyo Kagaku zasshi / Journal of the Society of Chemical Industry,1954,vol. 57,p. 769.
Chem.Abstr.,1955,p. 10234.
[2]Patent: US2839547,1956, .

8
[ 91017-32-2 ]
[ 13108-19-5 ]

References: [1]Patent: US2862940,1953, .
[2]Canadian Journal of Chemistry,1962,vol. 40,p. 1189 - 1195.

9
[ 105474-03-1 ]
[ 13108-19-5 ]

References: [1]Zhurnal Obshchei Khimii,1958,vol. 28,p. 2520,2522; engl. Ausg. 2556, 2558.
[2]Tetrahedron,1962,vol. 18,p. 21 - 36.

10
[ 103799-79-7 ]
[ 13108-19-5 ]

References: [1]Biochemical Journal,1937,vol. 31,p. 1376,1377.

11
[ 112-38-9 ]
[ 13108-19-5 ]

References: [1]Canadian Journal of Chemistry,1962,vol. 40,p. 1189 - 1195.
[2]Canadian Journal of Chemistry,1962,vol. 40,p. 1189 - 1195.

12
[ 108-31-6 ]
[ 13108-19-5 ]
10-((Z)-3-Carboxy-acryloylamino)-decanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1692 - 1703.

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 9 STR86 5R, 20S, 23S-3-(5-BENZYL-4, 7, 18, 19, 22-PENTAOXOCYCLOEICOSAHYDRO-3A, 6, 17,[21-TETRAAZACYLOPENTACYCLOHENEICOSEN-20-YL)PROPYL]GUANIDINE TRIFLUOROACETIC ACID HYDRATE COMPOUND 9 A slurry of 9-cyanopelargonic acid (8.6 g, 48 mrnol), a catalytic amount 5percentRh/Al2 O3, and 200 mL of 2.0N NH3 -EtOH was shaken under 50 psig of H2 pressure for 6 h, then filtered through dicalite. The filter pad was washed with 100 mL of hot 1:1 MeOH--H2 O, and the combined filtrates were concentrated to give 6.1 g of 10-aminodecanoic acid.

14
9-cyano-nona-3<i>t</i>,7<i>t</i>-dienoic acid methyl ester [ No CAS ]
[ 13108-19-5 ]

References: [1]Gazzetta Chimica Italiana,1959,vol. 89,p. 1390,1395.

15
oxime of/the/ κ-oxo-palmitic acid [ No CAS ]
[ 13108-19-5 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1925,p. 6.
Chemisches Zentralblatt,1926,vol. 97,p. 916.

16
convolvulinoloic acid [ No CAS ]
[ 123-99-9 ]
[ 13108-19-5 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1925,p. 4.
Chemisches Zentralblatt,1926,vol. 97,p. 915.

17
[ 103799-79-7 ]
[ 7664-93-9 ]
[ 14130-05-3 ]
[ 13108-19-5 ]
[ 1852-04-6 ]
[ 506-30-9 ]

References: [1]Biochemical Journal,1937,vol. 31,p. 1376,1377.

18
[ 75-77-4 ]
[ 13108-19-5 ]
[ 1026483-48-6 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 3573 - 3576.

19
polymer; monomer(s): 4-methoxysalicylic acid [ No CAS ]
[ 13108-19-5 ]
N-(4-methoxysalicyloyl)-10-aminodecanoic acid [ No CAS ]

References: [1]Synthetic Communications,2005,vol. 35,p. 1567 - 1575.

20
poly(3,5-dichlorosalicylate) [ No CAS ]
[ 13108-19-5 ]
N-(3,5-dichlorosalicyloyl)-10-aminodecanoic acid [ No CAS ]

References: [1]Synthetic Communications,2005,vol. 35,p. 1567 - 1575.

21
[ 13108-19-5 ]
10-benzoylamino-decanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 3573 - 3576.

22
[ 13108-19-5 ]
C₂₀H₃₃NO₃Si [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 3573 - 3576.

23
[ 13108-19-5 ]
10-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-decanoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1692 - 1703.

24
[ 1871-96-1 ]
[ 13108-19-5 ]

References: [1]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1946,p. 68.
Chem.Abstr.,1948,p. 5849.

25
[ 3930-10-7 ]
[ 13108-19-5 ]

References: [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2418,2422;engl.Ausg.S.2481,2484.

26
[ 1561-48-4 ]
[ 13108-19-5 ]

References: [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2418,2422;engl.Ausg.S.2481,2484.

27
[ 100131-38-2 ]
[ 13108-19-5 ]

References: [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2418,2422;engl.Ausg.S.2481,2484.

28
[ 21010-06-0 ]
[ 13108-19-5 ]