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

• ChemBase ID: 231712
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCl.Cl
• Canonical SMILES: ClCc1nc2ccccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C9H7ClN2O.ClH/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8;/h1-4H,5H2,(H,11,12,13);1H
• InChIKey: VKWRBQAWOQTKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3817-05-8
• MDL Number: MFCD08692005
• PubChem SID: 164287622
• PubChem CID: 20847949

CALCULATED PROPERTIES

• Acid pKa: 9.64791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3103011
• LogD (pH = 7.4): 1.30867
• Log P: 1.3107843
• Molar Refractivity: 52.1431 cm^3
• Polarizability: 18.684961 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%
• Salt Data: HCl