methyl 2-fluoro-2-(4-oxo-3,4-dihydroquinazolin-2-yl)acetate

• ChemBase ID: 250241
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(C(=O)OC)F
• Canonical SMILES: COC(=O)C(c1nc2ccccc2c(=O)[nH]1)F
• InChI: InChI=1S/C11H9FN2O3/c1-17-11(16)8(12)9-13-7-5-3-2-4-6(7)10(15)14-9/h2-5,8H,1H3,(H,13,14,15)
• InChIKey: JZHLSNLGUMHJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-2-(4-oxo-3,4-dihydroquinazolin-2-yl)acetate
• IUPAC Traditional name: methyl 2-fluoro-2-(4-oxo-3H-quinazolin-2-yl)acetate
• Synonyms: methyl fluoro(4-oxo-3,4-dihydroquinazolin-2-yl)acetate

Database IDs

• MDL Number: MFCD07343827
• PubChem SID: 164306151
• PubChem CID: 16226731

CALCULATED PROPERTIES

• Acid pKa: 9.108033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.987384
• LogD (pH = 7.4): 0.9800529
• Log P: 0.9874963
• Molar Refractivity: 58.1492 cm^3
• Polarizability: 21.12684 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 160°C
• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%