1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 12934
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12c3c([nH]c1C(NC(C2)C(=O)O)c1ccccc1)cccc3
• Canonical SMILES: OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)
• InChIKey: ZJSUEWDIHUPPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• CAS Number: 82789-18-2
• MDL Number: MFCD00136141
• PubChem SID: 160976241
• PubChem CID: 150718

CALCULATED PROPERTIES

• Acid pKa: 1.972772
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.60331637
• LogD (pH = 7.4): 0.567933
• Log P: 0.6034089
• Molar Refractivity: 83.6923 cm^3
• Polarizability: 33.815914 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false