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

• ChemBase ID: 240089
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c([nH]c3c1cccc3)CNC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
• InChIKey: FSNCEEGOMTYXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204332
• PubChem SID: 164295999
• PubChem CID: 98285

CALCULATED PROPERTIES

• Acid pKa: 1.9711947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1884582
• LogD (pH = 7.4): -1.1982559
• Log P: -1.1886015
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 24.19955 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.204

Product Information

• Purity: 95%