2-[2-(4-chlorophenyl)-7-methyl-5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-8-yl]acetic acid

• ChemBase ID: 297619
• Molecular Formular: C15H12ClN3O3
• Molecular Mass: 317.72708
• Monoisotopic Mass: 317.05671894
• SMILES: Cc1cc(=O)n2cc(nc2n1CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)n2c1nc(c2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClN3O3/c1-9-6-13(20)19-7-12(10-2-4-11(16)5-3-10)17-15(19)18(9)8-14(21)22/h2-7H,8H2,1H3,(H,21,22)
• InChIKey: DYGHLYBPUYTONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-7-methyl-5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-8-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenyl)-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetic acid
• Synonyms: 2-(4-Chlorophenyl)-7-methyl-5-oxo-5H-imidazo[1,2-a]pyrimidine-8-acetic acid; 2-(4-氯苯基)-7-甲基-5-氧-2-苯基-5H咪唑,1,2-嘧啶-8(5H)基乙酸

Database IDs

• MDL Number: MFCD08064257
• PubChem SID: 180683150
• PubChem CID: 24212028

CALCULATED PROPERTIES

• Acid pKa: 3.8850377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8108426
• LogD (pH = 7.4): -0.7902858
• Log P: 2.4309802
• Molar Refractivity: 82.0218 cm^3
• Polarizability: 31.762661 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