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

• ChemBase ID: 239773
• Molecular Formular: C10H10N4O4
• Molecular Mass: 250.2108
• Monoisotopic Mass: 250.07020482
• SMILES: [nH]1c2nc(NC(=O)CCC(=O)O)ccc2[nH]c1=O
• Canonical SMILES: O=C(Nc1ccc2c(n1)[nH]c(=O)[nH]2)CCC(=O)O
• InChI: InChI=1S/C10H10N4O4/c15-7(3-4-8(16)17)12-6-2-1-5-9(13-6)14-10(18)11-5/h1-2H,3-4H2,(H,16,17)(H3,11,12,13,14,15,18)
• InChIKey: IMYZRKTUJPEKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959854
• PubChem SID: 164295683
• PubChem CID: 46741267

CALCULATED PROPERTIES

• Acid pKa: 3.5099683
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8495878
• LogD (pH = 7.4): -3.207438
• Log P: -0.01943768
• Molar Refractivity: 64.2212 cm^3
• Polarizability: 22.166075 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%