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

• ChemBase ID: 297620
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: Cc1ccc(cc1)c1cn2c(=O)cc(n(c2n1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)n2c1nc(c2)c1ccc(cc1)C
• InChI: InChI=1S/C16H15N3O3/c1-10-3-5-12(6-4-10)13-8-19-14(20)7-11(2)18(9-15(21)22)16(19)17-13/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: ISQQHAMBHDBJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-methyl-2-(4-methylphenyl)-5-oxo-5H,8H-imidazo[1,2-a]pyrimidin-8-yl]acetic acid
• IUPAC Traditional name: [7-methyl-2-(4-methylphenyl)-5-oxoimidazo[1,2-a]pyrimidin-8-yl]acetic acid
• Synonyms: 7-Methyl-5-oxo-2-p-tolyl-5H-imidazo[1,2-a]pyrimidine-8-acetic acid; 7-Methyl-2-(4-methylphenyl)-5-oxo-5H-imidazo[1,2-a]pyrimidine-8-acetic acid; (7-甲基-5-氧代-2-对甲苯基-5H-咪唑)[1,2-a]嘧啶-8-乙酸

Database IDs

• MDL Number: MFCD08061001
• PubChem SID: 180683151
• PubChem CID: 24208829

CALCULATED PROPERTIES

• Acid pKa: 4.057133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8856325
• LogD (pH = 7.4): -0.78503907
• Log P: 2.340357
• Molar Refractivity: 82.2582 cm^3
• Polarizability: 31.63009 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%