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

• ChemBase ID: 231422
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-8-2-4-12-10(6-8)11-7-9(14(16)17)3-5-13(11)15-12/h3,5,7-8,15H,2,4,6H2,1H3,(H,16,17)
• InChIKey: WKBUQRILUMGUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446829-41-0
• MDL Number: MFCD02958213
• PubChem SID: 164287332
• PubChem CID: 2791194

CALCULATED PROPERTIES

• Acid pKa: 3.9744227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6989044
• LogD (pH = 7.4): 0.059401333
• Log P: 3.2329576
• Molar Refractivity: 66.463 cm^3
• Polarizability: 26.182188 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 4.158

Product Information

• Purity: 95%