8-chloro-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75680
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: [nH]1c(=O)c2cccc(c2nc1C)Cl
• Canonical SMILES: Cc1nc2c(Cl)cccc2c(=O)[nH]1
• 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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-chloro-2-methyl-3H-quinazolin-4-one
• Synonyms: 8-Chloro-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 19407-54-6
• MDL Number: MFCD09800989
• PubChem SID: 162040598
• PubChem CID: 26370056

CALCULATED PROPERTIES

• Acid pKa: 9.897069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3774577
• LogD (pH = 7.4): 1.376263
• Log P: 1.3774852
• Molar Refractivity: 52.1947 cm^3
• Polarizability: 18.751057 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant