2-(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

• ChemBase ID: 256202
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(=O)c2c(nc([nH]1)CC#N)c(ccc2)C
• Canonical SMILES: N#CCc1nc2c(C)cccc2c(=O)[nH]1
• InChI: InChI=1S/C11H9N3O/c1-7-3-2-4-8-10(7)13-9(5-6-12)14-11(8)15/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: ZKYWJCQFQKCWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(8-methyl-4-oxo-3H-quinazolin-2-yl)acetonitrile
• Synonyms: (8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD06642597
• PubChem SID: 164312112
• PubChem CID: 1180489

CALCULATED PROPERTIES

• Acid pKa: 9.490477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.236394
• LogD (pH = 7.4): 1.2338634
• Log P: 1.2370392
• Molar Refractivity: 57.7545 cm^3
• Polarizability: 20.28491 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%