2-chloro-7-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 289679
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: COc1ccc2c(=O)[nH]c(Cl)nc2c1
• Canonical SMILES: COc1cc2nc(Cl)[nH]c(=O)c2cc1
• InChI: InChI=1S/C9H7ClN2O2/c1-14-5-2-3-6-7(4-5)11-9(10)12-8(6)13/h2-4H,1H3,(H,11,12,13)
• InChIKey: GWKYECPVPJPSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-chloro-7-methoxy-3H-quinazolin-4-one
• Synonyms: 2-Chloro-7-methoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 20197-98-2
• MDL Number: MFCD11520694
• PubChem SID: 180675210
• PubChem CID: 53416809

CALCULATED PROPERTIES

• Acid pKa: 8.361147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6219667
• LogD (pH = 7.4): 1.5828068
• Log P: 1.622496
• Molar Refractivity: 54.5661 cm^3
• Polarizability: 19.433577 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%