2-[2-(chloromethyl)-6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl]acetonitrile

• ChemBase ID: 233701
• Molecular Formular: C13H12ClN3O3
• Molecular Mass: 293.70568
• Monoisotopic Mass: 293.05671894
• SMILES: c1(=O)n(c(nc2c1cc(c(c2)OC)OC)CCl)CC#N
• Canonical SMILES: N#CCn1c(CCl)nc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H12ClN3O3/c1-19-10-5-8-9(6-11(10)20-2)16-12(7-14)17(4-3-15)13(8)18/h5-6H,4,7H2,1-2H3
• InChIKey: GYFIDNPFDJOVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)-6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(chloromethyl)-6,7-dimethoxy-4-oxoquinazolin-3-yl]acetonitrile
• Synonyms: [2-(chloromethyl)-6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl]acetonitrile

Database IDs

• MDL Number: MFCD05262941
• PubChem SID: 164289611
• PubChem CID: 2106913

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7549808
• LogD (pH = 7.4): 0.75504917
• Log P: 0.75505
• Molar Refractivity: 75.0301 cm^3
• Polarizability: 27.338545 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%