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

• ChemBase ID: 250585
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1(c(nc2c(c1=O)cccc2)Cl)C
• Canonical SMILES: Cn1c(Cl)nc2c(c1=O)cccc2
• InChI: InChI=1S/C9H7ClN2O/c1-12-8(13)6-4-2-3-5-7(6)11-9(12)10/h2-5H,1H3
• InChIKey: IDNBSWSOGBWEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352255
• PubChem SID: 164306495
• PubChem CID: 7131261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0038419
• LogD (pH = 7.4): 2.0038433
• Log P: 2.0038433
• Molar Refractivity: 52.9996 cm^3
• Polarizability: 18.706789 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%