(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylate
Basic information
- CAS
145513-92-4- Standard SMILES
O=C([O-])[C@H]1C[C@@H]2CCCC[C@H]2[NH2+]1- InChIKey
CQYBNXGHMBNGCG-XLPZGREQSA-N- Molecular formula
- C9H15NO2
- Average molar mass
- 169.22 g/mol
- Monoisotopic mass
- 169.11027872
Overview
See also: (2R,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid (preferred).
Names & identifiers
- Preferred name
- (2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylate
- IUPAC
- (2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylate
- English name
- 1H-Indole-2-carboxylicacid,octahydro-,(2R,3aS,7aR)-(9CI)
- Molecular formula
- C9H15NO2
- Molecular weight
- 169.22
Names & synonyms
(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylateTrans-perhydroindolic acidPerindopril Related Compound 4Perindopril Related Compound 4 HCl (salt)(2R, 3aS,7aR)-Octahydro-indole-2-carboxylic acid(2R,3aS,7aR)-Octahydro-1H-Indole-2-carboxylic Acid1H-Indole-2-carboxylic acid, octahydro-, (2R,3aS,7aR)-1H-Indole-2-carboxylicacid,octahydro-,(2R,3aS,7aR)-(9CI)(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid Hydrochloride
Database identifiers
- CAS
145513-92-4- PubChem CID
- 7129535
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 318.6 · 318.6±25.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- pka
- 2.47 · 2.47±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P362+P364-P332+P313
Chemistry & industry
Applications
Uses(2R,3aS,7aR)-Octahydro-1H-indole-2-carboxylic Acid is a reactant used in the preparation of stereoisomers of perindopril and perindoprilate
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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