(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 796175
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: [C@H]1(C[C@H]2CCCC[C@@H]2N1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2[C@@H](N1)CCCC2
• 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+/m1/s1
• InChIKey: CQYBNXGHMBNGCG-CSMHCCOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: (2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid
• Synonyms: (2S,3aR,7aS)-Octahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 145438-94-4

CALCULATED PROPERTIES

• Acid pKa: 2.090433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2838491
• LogD (pH = 7.4): -1.2837329
• Log P: -1.2837219
• Molar Refractivity: 44.2775 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%