3-({1,3-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

• ChemBase ID: 239775
• Molecular Formular: C12H14N4O4
• Molecular Mass: 278.26396
• Monoisotopic Mass: 278.10150495
• SMILES: n1(c(=O)n(c2c1nc(NC(=O)CCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(n1)n(C)c(=O)n2C)CCC(=O)O
• InChI: InChI=1S/C12H14N4O4/c1-15-7-3-4-8(13-9(17)5-6-10(18)19)14-11(7)16(2)12(15)20/h3-4H,5-6H2,1-2H3,(H,18,19)(H,13,14,17)
• InChIKey: NVORFSCEAWMMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1,3-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid
• Synonyms: 3-({1,3-dimethyl-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-5-yl}carbamoyl)propanoic acid

Database IDs

• MDL Number: MFCD09959855
• PubChem SID: 164295685
• PubChem CID: 46741268

CALCULATED PROPERTIES

• Acid pKa: 3.38061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8386794
• LogD (pH = 7.4): -3.1389766
• Log P: 0.2692239
• Molar Refractivity: 70.453 cm^3
• Polarizability: 25.793997 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0020

Product Information

• Purity: 95%