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

• ChemBase ID: 59562
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)
• InChIKey: BTFBXFKMCKLOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05027537
• PubChem SID: 162064325
• PubChem CID: 3241251

CALCULATED PROPERTIES

• Acid pKa: 3.7627344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.113914184
• LogD (pH = 7.4): -1.6548584
• Log P: 1.6242809
• Molar Refractivity: 64.2118 cm^3
• Polarizability: 23.45763 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false