8-chloro-2-methyl-1,4-dihydroquinazolin-4-one

• ChemBase ID: 291442
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: O=c1nc(C)[nH]c2c1cccc2Cl
• Canonical SMILES: Cc1nc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C9H7ClN2O/c1-5-11-8-6(9(13)12-5)3-2-4-7(8)10/h2-4H,1H3,(H,11,12,13)
• InChIKey: KEGYAYOQTQMORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methyl-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-chloro-2-methyl-1H-quinazolin-4-one
• Synonyms: 8-Chloro-2-methylquinazolin-4(1H)-one

Database IDs

• CAS Number: 19407-54-6
• MDL Number: MFCD09800989
• PubChem SID: 180676973
• PubChem CID: 26370056

CALCULATED PROPERTIES

• Acid pKa: 8.158187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.89419
• LogD (pH = 7.4): 1.8289996
• Log P: 1.895096
• Molar Refractivity: 51.7613 cm^3
• Polarizability: 18.933735 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%