methyl 2-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)acetate

• ChemBase ID: 254988
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)F)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C11H9FN2O3/c1-17-10(15)5-14-6-13-9-4-7(12)2-3-8(9)11(14)16/h2-4,6H,5H2,1H3
• InChIKey: IEPKCODHMQEMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(7-fluoro-4-oxoquinazolin-3-yl)acetate
• Synonyms: methyl (7-fluoro-4-oxoquinazolin-3(4H)-yl)acetate

Database IDs

• MDL Number: MFCD09297419
• PubChem SID: 164310898
• PubChem CID: 17407684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7149481
• LogD (pH = 7.4): 0.7149965
• Log P: 0.7149972
• Molar Refractivity: 58.8662 cm^3
• Polarizability: 21.098602 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%