(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic Acid

• CAS: 80875-98-5
• Catalog Number: ACM80875985
• Category: Indoles
• Molecular Weight: 169.224g/mol
• Molecular Formula: C9H15NO2
• Synonyms: 1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)-; SC-16113; CQYBNXGHMBNGCG-FXQIFTODSA-N; TL8005423; ACT02571; RTR-025502; (2S,3aS,7aS)-Octahydro-1H-indolium-2-carboxylate; I14-8461; AC1OLREW; A840000
• IUPAC Name: (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
• SMILES: C1CCC2C(C1)CC(N2)C(=O)O
• InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
• InChI Key: CQYBNXGHMBNGCG-FXQIFTODSA-N
• Application: An intermediate in the synthesis of Perindopril
• Storage: Store at 0°C
• Complexity: 193
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 3
• EC Number: 617-180-7
• Exact Mass: 169.11g/mol
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Heavy Atom Count: 12
• Monoisotopic Mass: 169.11g/mol
• Rotatable Bond Count: 1
• Topological Polar Surface Area: 49.3A^2
• UNII: 9ID44U804I

Synthetic Use

Upstream Synthesis Route 1

• 539820-41-2

• 80875-98-5

Reference: [1] Patent: US2006/167273, 2006, A1, . Location in patent: Page/Page column 2

Upstream Synthesis Route 2

• 79815-20-6

• 80875-98-5

Reference: [1] Patent: US4914214, 1990, A,

Upstream Synthesis Route 3

• 89083-53-4

• 80875-98-5

Reference: [1] Patent: EP1792896, 2007, A1, . Location in patent: Page/Page column 7; 9

Upstream Synthesis Route 4

• 79815-20-6

• 80875-98-5

Reference: [1]Patent: US4914214,1990,A

Downstream Synthesis Route 1

• 41345-72-6
• 80875-98-5

• 80875-97-4

Reference: [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 992 - 998
[2]Patent: US4350704,1982,A

Downstream Synthesis Route 2

• 80875-98-5
• 104-15-4
• 100-51-6

• 94062-52-9

Reference: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 663 - 669
[2]Patent: US2006/167273,2006,A1 .Location in patent: Page/Page column 2-3

* For details of the synthesis route, please refer to the original source to ensure accuracy.