4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 812752
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1ccc2nc([nH]c(=O)c2c1)C(=O)N
• Canonical SMILES: NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H7N3O2/c10-7(13)8-11-6-4-2-1-3-5(6)9(14)12-8/h1-4H,(H2,10,13)(H,11,12,14)
• InChIKey: NEAVOMKVDBRKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: 3,4-DIHYDRO-4-OXOQUINAZOLINE-2-CARBOXAMIDE

Database IDs

• CAS Number: 76617-97-5

CALCULATED PROPERTIES

• Acid pKa: 7.8278985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07570338
• LogD (pH = 7.4): -0.19356716
• Log P: -0.073907964
• Molar Refractivity: 51.007 cm^3
• Polarizability: 18.0869 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%