3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid

• ChemBase ID: 59801
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O4/c14-9(15)5-6-13-10(16)7-3-1-2-4-8(7)12-11(13)17/h1-4H,5-6H2,(H,12,17)(H,14,15)
• InChIKey: IKWWAVVLXMHYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dioxo-1H-quinazolin-3-yl)propanoic acid
• Synonyms: 3-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoic acid; 3-(2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)-propanoic acid

Database IDs

• MDL Number: MFCD05027536
• PubChem SID: 162064564
• PubChem CID: 3385813

CALCULATED PROPERTIES

• Acid pKa: 3.7055924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4577848
• LogD (pH = 7.4): -1.9676305
• Log P: 1.3356197
• Molar Refractivity: 59.4568 cm^3
• Polarizability: 21.637045 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false