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

• ChemBase ID: 237316
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(=O)n(cnc2c1cccc2)CCCl
• Canonical SMILES: ClCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H9ClN2O/c11-5-6-13-7-12-9-4-2-1-3-8(9)10(13)14/h1-4,7H,5-6H2
• InChIKey: NJCVGJQMNUHBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02729221
• PubChem SID: 164293226
• PubChem CID: 4518743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6122124
• LogD (pH = 7.4): 1.612899
• Log P: 1.6129076
• Molar Refractivity: 57.1394 cm^3
• Polarizability: 20.513142 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%