2-(9-methyl-9H-carbazol-2-yl)acetic acid

• ChemBase ID: 14567
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: c12c3c(n(c1cc(cc2)CC(=O)O)C)cccc3
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)n(C)c1c2cccc1
• InChI: InChI=1S/C15H13NO2/c1-16-13-5-3-2-4-11(13)12-7-6-10(8-14(12)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: HWMOWQJUBCIBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9-methyl-9H-carbazol-2-yl)acetic acid
• IUPAC Traditional name: (9-methylcarbazol-2-yl)acetic acid
• Synonyms: (9-Methyl-9H-carbazol-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD03130578
• PubChem SID: 160977874
• PubChem CID: 2295886

CALCULATED PROPERTIES

• Acid pKa: 4.7900505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1656477
• LogD (pH = 7.4): 0.39065337
• Log P: 2.95231
• Molar Refractivity: 69.6765 cm^3
• Polarizability: 29.05471 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false