4-chloro-6,7-diethoxyquinazoline

• ChemBase ID: 797536
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(c(cc2ncnc(c2c1)Cl)OCC)OCC
• Canonical SMILES: CCOc1cc2c(cc1OCC)ncnc2Cl
• InChI: InChI=1S/C12H13ClN2O2/c1-3-16-10-5-8-9(6-11(10)17-4-2)14-7-15-12(8)13/h5-7H,3-4H2,1-2H3
• InChIKey: HGMQPDNSSYTATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-diethoxyquinazoline
• IUPAC Traditional name: 4-chloro-6,7-diethoxyquinazoline
• Synonyms: 4-CHLORO-6,7-DIETHOXY-QUINAZOLINE

Database IDs

• CAS Number: 40862-12-2; 162363-46-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.647511
• LogD (pH = 7.4): 2.6475573
• Log P: 2.6475577
• Molar Refractivity: 67.0902 cm^3
• Polarizability: 26.704138 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%