4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 12680
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [nH]1c(cc2CCCCc12)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)CCCC2
• InChI: InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12)
• InChIKey: NYZDHGPFNPXPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 131172-64-0
• MDL Number: MFCD01101168
• PubChem SID: 160975987
• PubChem CID: 773806

CALCULATED PROPERTIES

• Acid pKa: 3.6408827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.008841499
• LogD (pH = 7.4): -1.4812703
• Log P: 1.8470619
• Molar Refractivity: 45.4642 cm^3
• Polarizability: 16.868183 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false