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

• ChemBase ID: 30011
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)O)C
• Canonical SMILES: OC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)
• InChIKey: MFEZJNMQTQMDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00436515
• PubChem SID: 160993318
• PubChem CID: 5406157

CALCULATED PROPERTIES

• Acid pKa: 1.3803788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08330652
• LogD (pH = 7.4): -0.9912904
• Log P: 0.17691427
• Molar Refractivity: 62.791 cm^3
• Polarizability: 26.272923 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Genuine Natural Compounds