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

• ChemBase ID: 60050
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-2-9(11(16)17)14-10(15)7-5-3-4-6-8(7)13-12(14)18/h3-6,9H,2H2,1H3,(H,13,18)(H,16,17)
• InChIKey: LAALKUNVPQKOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07636870
• PubChem SID: 162025791
• PubChem CID: 13937482

CALCULATED PROPERTIES

• Acid pKa: 3.339215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04431519
• LogD (pH = 7.4): -1.2276404
• Log P: 2.1898935
• Molar Refractivity: 63.7753 cm^3
• Polarizability: 23.457502 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