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

• ChemBase ID: 11129
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: n1(c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H11NO2/c16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
• InChIKey: PBDMLLFEZXXJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-carbazol-9-yl)acetic acid
• IUPAC Traditional name: carbazol-9-ylacetic acid
• Synonyms: Carbazol-9-yl-acetic acid

Database IDs

• CAS Number: 524-80-1
• MDL Number: MFCD00439433
• PubChem SID: 160974436
• PubChem CID: 2815870

CALCULATED PROPERTIES

• Acid pKa: 4.577118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8217387
• LogD (pH = 7.4): 0.0469317
• Log P: 2.792545
• Molar Refractivity: 64.4535 cm^3
• Polarizability: 27.29602 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