9-methyl-9H-carbazole-3-carboxylic acid

• ChemBase ID: 14832
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)O)cc2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C14H11NO2/c1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15/h2-8H,1H3,(H,16,17)
• InChIKey: HKCYYHQXRCUSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9H-carbazole-3-carboxylic acid
• IUPAC Traditional name: 9-methylcarbazole-3-carboxylic acid
• Synonyms: 9-Methyl-9H-carbazole-3-carboxylic acid

Database IDs

• CAS Number: 89374-79-8
• MDL Number: MFCD00813989
• PubChem SID: 160978139
• PubChem CID: 614493

CALCULATED PROPERTIES

• Acid pKa: 3.9913542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1087657
• LogD (pH = 7.4): -0.35904145
• Log P: 2.9721446
• Molar Refractivity: 65.6251 cm^3
• Polarizability: 27.185612 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds