2-(chloromethyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 251937
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)C
• Canonical SMILES: ClCc1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C10H9ClN2O/c1-13-9(6-11)12-8-5-3-2-4-7(8)10(13)14/h2-5H,6H2,1H3
• InChIKey: NDYMABNTFFJQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199114-62-0
• MDL Number: MFCD07838408
• PubChem SID: 164307847
• PubChem CID: 8899668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5338833
• LogD (pH = 7.4): 1.5344532
• Log P: 1.5344604
• Molar Refractivity: 57.0398 cm^3
• Polarizability: 20.514545 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%; 95+%