methyl 3-oxo-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanoate

• ChemBase ID: 62516
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H16N2O4/c1-21-14(19)9-11(18)5-4-8-17-10-16-13-7-3-2-6-12(13)15(17)20/h2-3,6-7,10H,4-5,8-9H2,1H3
• InChIKey: MOPUNJISIQJRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanoate
• IUPAC Traditional name: methyl 3-oxo-6-(4-oxoquinazolin-3-yl)hexanoate
• Synonyms: 3-Oxo-6-(4-oxo-4H-quinazolin-3-yl)-hexanoic acid methyl ester

Database IDs

• MDL Number: MFCD16621799
• PubChem SID: 162028255
• PubChem CID: 46949922

CALCULATED PROPERTIES

• Acid pKa: 10.2782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5510913
• LogD (pH = 7.4): 1.5525564
• Log P: 1.3198231
• Molar Refractivity: 77.9994 cm^3
• Polarizability: 28.764498 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false