octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 68945
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1C(CC2CCCCC12)C(=O)O
• Canonical SMILES: OC(=O)C1CC2C(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)
• InChIKey: CQYBNXGHMBNGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: octahydro-1H-indole-2-carboxylic acid
• Synonyms: Octahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 82717-40-6; 80828-13-3
• MDL Number: MFCD00171406
• PubChem SID: 162034675
• PubChem CID: 3274680

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

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): -0.981

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%