1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

• ChemBase ID: 56003
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)n(c2c(c1=O)cc(C(=O)O)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C11H10N2O4/c1-12-8-4-3-6(10(15)16)5-7(8)9(14)13(2)11(12)17/h3-5H,1-2H3,(H,15,16)
• InChIKey: SPMMIFVPMFJAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxoquinazoline-6-carboxylic acid
• Synonyms: 1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD08282858
• PubChem SID: 162060766
• PubChem CID: 12470973

CALCULATED PROPERTIES

• Acid pKa: 3.952509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0628545
• LogD (pH = 7.4): -2.6934004
• Log P: 0.49227262
• Molar Refractivity: 59.0449 cm^3
• Polarizability: 21.609055 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false