2-chloro-3-(2,3-dimethylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250309
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: n1(c(nc2c(c1=O)cccc2)Cl)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1c(Cl)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13ClN2O/c1-10-6-5-9-14(11(10)2)19-15(20)12-7-3-4-8-13(12)18-16(19)17/h3-9H,1-2H3
• InChIKey: WIMPSHGEEXBFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344318
• PubChem SID: 164306219
• PubChem CID: 7130895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6886444
• LogD (pH = 7.4): 4.6886444
• Log P: 4.6886444
• Molar Refractivity: 82.8596 cm^3
• Polarizability: 30.12366 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 250°C
• Hydrophobicity(logP): 3.629

Product Information

• Purity: 95%