(2R,3aR,7aR)-Octahydro-1H-indole-2-carboxylic acid
Basic information
- CAS
108507-42-2- Standard SMILES
O=C(O)[C@H]1C[C@H]2CCCC[C@H]2N1- InChIKey
CQYBNXGHMBNGCG-BWZBUEFSSA-N- Molecular formula
- C9H15NO2
- Average molar mass
- 169.22 g/mol
- Monoisotopic mass
- 169.11027872
Names & identifiers
- Preferred name
- (2R,3aR,7aR)-Octahydro-1H-indole-2-carboxylic acid
- IUPAC
- (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
- English name
- (R)Octahydro-1H-indole-2-carboxylic acid
- Molecular formula
- C9H15NO2
- Molecular weight
- 169.22
Names & synonyms
(2R,3aR,7aR)-Octahydro-1H-indole-2-carboxylic acid108507-42-2Perindopril Impurity 48rel-(2R,3aR,7aR)-Octahydro-1H-indole-2-carboxylic acid1H-Indole-2-carboxylic acid, octahydro-, (2a,3ab,7ab)-(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxylateD-Octahydroindole-2-carboxylic acid(2a,3ass,7ass)-(+/-)-Octahydroindole-2-carboxylic Acid; (2R,3aR,7aR)-rel-Octahydro-1H-indole-2-carboxylic Acid; (2a,3ass,7ass)-(+/-)-Octahydro-1H-indole-2-carboxylic AcidMFCD064108861H-Indole-2-carboxylic acid, octahydro-, (2R,3aR,7aR)-Perindopril Impurity N132YNG7JK5L
Show more names
D-Oic-OHPerindopril Impurity 08Perindopril Impurity 39Perindopril Impurity 24Perindopril Related Compound 6(2R)-Octahydroindole-2-carboxylic acid(R)Octahydro-1H-indole-2-carboxylic acid(2R)-octahydro-1H-indole-2-carboxylic acid(2R, 3aR,7aR)-Octahydro-indole-2-carboxylic acid
1H-Indole-2-carboxylic acid, octahydro-, (2R,3aR,7aR)-rel-SCHEMBL5747307DTXSID101229321MFCD07852084DS-018126CS-0054205Octahydro-1H-indole-2-carboxylic acid, (2R,3aR,7aR)-(2R,3aR,7aR)-rel-Octahydro-1H-indole-2-carboxylic acid
Database identifiers
- CAS
108507-42-2- PubChem CID
- 7129540
- DTXSID
DTXSID101229321- UNII
- 32YNG7JK5L
- EC Number
- 600-874-9
- Nikkaji
- J532.171I
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 318.6 · 318.6±25.0 °C(Predicted)
- Density
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 2.47 · 2.47±0.20(Predicted)
Chemistry & industry
Applications
Uses(2R,3aR,7aR)-Octahydroindole-2-carboxylic Acid Hydrochloride is an intermediate in the synthesis of Perindoprilat (P287530), an angiotensin-converting enzyme (ACE) inhibitor. Antihypertensive.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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