2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase ID: 58806
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc(c2c(c1)c1c([nH]2)CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,5-6,14H,1-2,4,7H2,(H,15,16)
• InChIKey: POBJTDRFZSKTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65764-56-9
• MDL Number: MFCD00458334
• PubChem SID: 162063569
• PubChem CID: 2063433

CALCULATED PROPERTIES

• Acid pKa: 3.1176262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98773444
• LogD (pH = 7.4): -0.41876245
• Log P: 2.9459386
• Molar Refractivity: 61.9144 cm^3
• Polarizability: 24.34231 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.639

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%