methyl 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanoate

• ChemBase ID: 240009
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: [nH]1c(=O)n(c2c(c1=O)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1c(=O)[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-9-5-3-2-4-8(9)11(16)13-12(14)17/h2-5H,6-7H2,1H3,(H,13,16,17)
• InChIKey: GPFGEFWPEZKONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(2,4-dioxo-3H-quinazolin-1-yl)propanoate
• Synonyms: methyl 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanoate

Database IDs

• MDL Number: MFCD01038810
• PubChem SID: 164295919
• PubChem CID: 4097609

CALCULATED PROPERTIES

• Acid pKa: 9.6208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47187123
• LogD (pH = 7.4): 0.4693293
• Log P: 0.47190374
• Molar Refractivity: 62.4451 cm^3
• Polarizability: 23.695557 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%