Cas no 313651-33-1 (Octanoic acid, 3-(aminomethyl)-5-methyl-, (3S,5R)-)
313651-33-1 structure
Product Name:Octanoic acid, 3-(aminomethyl)-5-methyl-, (3S,5R)-
CAS No:313651-33-1
MF:C10H21NO2
MW:187.27924323082
CID:1446958
PubChem ID:10149052
Update Time:2025-04-20
Octanoic acid, 3-(aminomethyl)-5-methyl-, (3S,5R)- Chemical and Physical Properties
Names and Identifiers
-
- Octanoic acid, 3-(aminomethyl)-5-methyl-, (3S,5R)-
- UNII-61SA6645RL
- 3-(Aminomethyl)-5-methyloctanoic acid, (3S,5R)-
- 313651-33-1
- KKXFMWXZXDUYBF-BDAKNGLRSA-N
- EX-A9141
- Q27888277
- SCHEMBL119378
- PD-0299685
- PD0299685
- CHEMBL4297316
- DB15264
- PD 0299685
- (3s,5r)-3-aminomethyl-5-methyl-octanoic acid
- 61SA6645RL
-
- Inchi： 1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1
- InChI Key： KKXFMWXZXDUYBF-BDAKNGLRSA-N
- SMILES： OC(C[C@@H](CN)C[C@H](C)CCC)=O
Computed Properties
- Exact Mass: 187.15733
- Monoisotopic Mass: 187.157228913g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 7
- Complexity: 148
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.5
- Topological Polar Surface Area: 63.3?2
Experimental Properties
- PSA: 63.32
Octanoic acid, 3-(aminomethyl)-5-methyl-, (3S,5R)- Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
-
Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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