2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid

• ChemBase ID: 11510
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)O)CCCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16)
• InChIKey: OWQQDAGRTDUORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
• IUPAC Traditional name: 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
• Synonyms: 6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid; 2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid; 2,3,4,9-Tetrahydro-1H-carbazole-6-carboxylic acid 97%

Database IDs

• CAS Number: 36729-27-8
• MDL Number: MFCD00458819
• PubChem SID: 160974817
• PubChem CID: 729801

CALCULATED PROPERTIES

• Acid pKa: 3.9744394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0804198
• LogD (pH = 7.4): -0.38605863
• Log P: 2.9459386
• Molar Refractivity: 61.9144 cm^3
• Polarizability: 24.337805 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 266-267.5°C
• Partition Coefficient: 2.998
• Hydrophobicity(logP): 3.639

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds