4-chloro-2-methoxy-5,6,7,8-tetrahydroquinazolin-6-one

• ChemBase ID: 802464
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C1(=O)CCc2nc(nc(c2C1)Cl)OC
• Canonical SMILES: COc1nc(Cl)c2c(n1)CCC(=O)C2
• InChI: InChI=1S/C9H9ClN2O2/c1-14-9-11-7-3-2-5(13)4-6(7)8(10)12-9/h2-4H2,1H3
• InChIKey: MMRQGBDXRULHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 4-chloro-2-methoxy-7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 4-CHLORO-2-METHOXY-7,8-DIHYDROQUINAZOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.718152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5420226
• LogD (pH = 7.4): 1.5420036
• Log P: 1.5420245
• Molar Refractivity: 52.6974 cm^3
• Polarizability: 19.80773 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%