3-{9H-pyrido[3,4-b]indol-1-yl}propanoic acid

• ChemBase ID: 304045
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1ccc2c(c1)c1c([nH]2)c(ncc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
• InChIKey: CNUHEVWYPKFJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{9H-pyrido[3,4-b]indol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{9H-pyrido[3,4-b]indol-1-yl}propanoic acid
• Synonyms: β-Carboline-1-propanoic acid

Database IDs

• CAS Number: 89915-39-9

CALCULATED PROPERTIES

• Acid pKa: 4.357719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8248716
• LogD (pH = 7.4): -0.88246953
• Log P: 1.1090345
• Molar Refractivity: 66.8001 cm^3
• Polarizability: 28.215763 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5