2-(4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

• ChemBase ID: 120617
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CC#N
• Canonical SMILES: N#CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H7N3O/c11-6-5-9-12-8-4-2-1-3-7(8)10(14)13-9/h1-4H,5H2,(H,12,13,14)
• InChIKey: VKPPRAWHRPCNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-3H-quinazolin-2-yl)acetonitrile
• Synonyms: 2-(4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile; (4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

Database IDs

• CAS Number: 30750-23-3
• MDL Number: MFCD00481615
• PubChem SID: 162214970
• PubChem CID: 376579

CALCULATED PROPERTIES

• Acid pKa: 9.491303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72313845
• LogD (pH = 7.4): 0.7204302
• Log P: 0.7236178
• Molar Refractivity: 52.7133 cm^3
• Polarizability: 18.524448 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 246°C
• Hydrophobicity(logP): -0.273

Product Information

• Purity: 95%