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

• ChemBase ID: 11574
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12C(C(=O)O)(NCCc2c2c([nH]1)cccc2)C
• Canonical SMILES: OC(=O)C1(C)NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
• InChIKey: CNUNWGNKMNLSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6543-83-5
• MDL Number: MFCD00227839
• PubChem SID: 160974881
• PubChem CID: 98375

CALCULATED PROPERTIES

• Acid pKa: 1.924939
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7568014
• LogD (pH = 7.4): -0.7636812
• Log P: -0.7569298
• Molar Refractivity: 64.1228 cm^3
• Polarizability: 25.964233 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false