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

• ChemBase ID: 66922
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c([nH]c(=O)c2cc(ccc12)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C9H7ClN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: VVMQUCPOLAQEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-2-methyl-3H-quinazolin-4-one
• Synonyms: 6-Chloro-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 7142-09-8
• PubChem SID: 162032658
• PubChem CID: 63342

CALCULATED PROPERTIES

• Acid pKa: 9.930826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3733847
• LogD (pH = 7.4): 1.3765589
• Log P: 1.3774852
• Molar Refractivity: 52.1947 cm^3
• Polarizability: 18.728779 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%