8-carbamoyl-2-phenylimidazo[1,5-a]pyrimidine-4-carboxylic acid

• ChemBase ID: 253080
• Molecular Formular: C14H10N4O3
• Molecular Mass: 282.2542
• Monoisotopic Mass: 282.0752902
• SMILES: c12n(c(cc(n2)c2ccccc2)C(=O)O)cnc1C(=O)N
• Canonical SMILES: OC(=O)c1cc(nc2n1cnc2C(=O)N)c1ccccc1
• InChI: InChI=1S/C14H10N4O3/c15-12(19)11-13-17-9(8-4-2-1-3-5-8)6-10(14(20)21)18(13)7-16-11/h1-7H,(H2,15,19)(H,20,21)
• InChIKey: QGWHUWMWFWEBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-carbamoyl-2-phenylimidazo[1,5-a]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 8-carbamoyl-2-phenylimidazo[1,5-a]pyrimidine-4-carboxylic acid
• Synonyms: 8-(aminocarbonyl)-2-phenylimidazo[1,5-a]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691342
• PubChem SID: 164308990
• PubChem CID: 16227604

CALCULATED PROPERTIES

• Acid pKa: 3.4525092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6318177
• LogD (pH = 7.4): -2.9815073
• Log P: 0.40834564
• Molar Refractivity: 74.7367 cm^3
• Polarizability: 28.550394 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%