2-(chloromethyl)-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 120901
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(=O)c2c(nc([nH]1)CCl)c(ccc2)C
• Canonical SMILES: ClCc1nc2c(C)cccc2c(=O)[nH]1
• InChI: InChI=1S/C10H9ClN2O/c1-6-3-2-4-7-9(6)12-8(5-11)13-10(7)14/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: LTOSAQRHTJQRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
• Synonyms: 2-(chloromethyl)-8-methylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD07324008
• PubChem SID: 162215254
• PubChem CID: 4962745

CALCULATED PROPERTIES

• Acid pKa: 9.647207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8235716
• LogD (pH = 7.4): 1.8221052
• Log P: 1.8242058
• Molar Refractivity: 57.1843 cm^3
• Polarizability: 20.441841 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%