2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid

• ChemBase ID: 17901
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c3c([nH]c1cc(cc2)C(=O)O)CCCC3
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,14H,1-4H2,(H,15,16)
• InChIKey: PCWDMUSCUJPFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 729613-71-2
• MDL Number: MFCD07789147
• PubChem SID: 160981208
• PubChem CID: 6461364

CALCULATED PROPERTIES

• Acid pKa: 3.9053755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0725402
• LogD (pH = 7.4): -0.38902307
• Log P: 2.9459386
• Molar Refractivity: 61.9144 cm^3
• Polarizability: 24.341179 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