2-(1-chloroethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 235237
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: [nH]1c(nc2c(c1=O)cccc2)C(Cl)C
• Canonical SMILES: CC(c1nc2ccccc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-6(11)9-12-8-5-3-2-4-7(8)10(14)13-9/h2-6H,1H3,(H,12,13,14)
• InChIKey: RVKAESVOOUVGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(1-chloroethyl)-3H-quinazolin-4-one
• Synonyms: 2-(1-chloroethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06340074
• PubChem SID: 164291147
• PubChem CID: 3332006

CALCULATED PROPERTIES

• Acid pKa: 9.595079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8789093
• LogD (pH = 7.4): 1.8771845
• Log P: 1.8795485
• Molar Refractivity: 56.637 cm^3
• Polarizability: 20.515665 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%