ethyl 4-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate

• ChemBase ID: 245553
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N2O3/c1-3-23-18(22)13-8-10-14(11-9-13)20-12(2)19-16-7-5-4-6-15(16)17(20)21/h4-11H,3H2,1-2H3
• InChIKey: MUNBUKDEKFBKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate
• IUPAC Traditional name: ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
• Synonyms: ethyl 4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate

Database IDs

• CAS Number: 4005-02-1
• MDL Number: MFCD01816208
• PubChem SID: 164301463
• PubChem CID: 744635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0153599
• LogD (pH = 7.4): 3.0153599
• Log P: 3.0153599
• Molar Refractivity: 88.8381 cm^3
• Polarizability: 32.853687 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%