2-{2-[(1,3-benzoxazol-2-yl)amino]-4-oxo-4,5-dihydro-1H-imidazol-5-yl}acetic acid

• ChemBase ID: 14371
• Molecular Formular: C12H10N4O4
• Molecular Mass: 274.2322
• Monoisotopic Mass: 274.07020482
• SMILES: c1(nc2c(o1)cccc2)NC1=NC(=O)C(N1)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=NC1=O)Nc1nc2c(o1)cccc2
• InChI: InChI=1S/C12H10N4O4/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)
• InChIKey: AOVMBSMJQPJNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1,3-benzoxazol-2-yl)amino]-4-oxo-4,5-dihydro-1H-imidazol-5-yl}acetic acid
• IUPAC Traditional name: [2-(1,3-benzoxazol-2-ylamino)-5-oxo-3,4-dihydroimidazol-4-yl]acetic acid
• Synonyms: [2-(Benzooxazol-2-ylamino)-5-oxo-4,5-dihydro-3H-imidazol-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD02127767
• PubChem SID: 160977678
• PubChem CID: 2892862

CALCULATED PROPERTIES

• Acid pKa: 2.8893054
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2567022
• LogD (pH = 7.4): -5.639458
• Log P: 0.42050415
• Molar Refractivity: 66.026 cm^3
• Polarizability: 25.98506 Å^3
• Polar Surface Area: 116.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false