2-{7-methyl-5-oxo-2-phenyl-5H,8H-imidazo[1,2-a]pyrimidin-8-yl}propanoic acid

• ChemBase ID: 297618
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: Cc1cc(=O)n2cc(nc2n1C(C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(n1c(C)cc(=O)n2c1nc(c2)c1ccccc1)C
• InChI: InChI=1S/C16H15N3O3/c1-10-8-14(20)18-9-13(12-6-4-3-5-7-12)17-16(18)19(10)11(2)15(21)22/h3-9,11H,1-2H3,(H,21,22)
• InChIKey: PWXJJFNTACOEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-5-oxo-2-phenyl-5H,8H-imidazo[1,2-a]pyrimidin-8-yl}propanoic acid
• IUPAC Traditional name: 2-{7-methyl-5-oxo-2-phenylimidazo[1,2-a]pyrimidin-8-yl}propanoic acid
• Synonyms: 2-(7-Methyl-5-oxo-2-phenyl-5H-imidazo[1,2-a]pyrimidin-8-yl)propionic acid; 2-(7-甲基-5-氧-2-苯基-5H-咪唑[1,2-a]嘧啶基-8-基)丙酸

Database IDs

• MDL Number: MFCD08061000
• PubChem SID: 180683149
• PubChem CID: 24208828

CALCULATED PROPERTIES

• Acid pKa: 4.066191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9496432
• LogD (pH = 7.4): -0.72418994
• Log P: 2.3957
• Molar Refractivity: 81.7109 cm^3
• Polarizability: 31.707891 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A