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

• ChemBase ID: 189551
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-16-10(14)6-13-7-12-9-5-3-2-4-8(9)11(13)15/h2-5,7H,6H2,1H3
• InChIKey: QKUMWDDGSYLSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxoquinazolin-3-yl)acetate
• Synonyms: (4-Oxo-4H-quinazolin-3-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 54368-19-3
• MDL Number: MFCD02078927
• PubChem SID: 164245461
• PubChem CID: 729512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5713086
• LogD (pH = 7.4): 0.5722828
• Log P: 0.57229525
• Molar Refractivity: 58.6498 cm^3
• Polarizability: 21.32228 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds