2,4-dioxo-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 257641
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)C(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)C(C)C
• InChI: InChI=1S/C12H12N2O4/c1-6(2)14-10(15)8-4-3-7(11(16)17)5-9(8)13-12(14)18/h3-6H,1-2H3,(H,13,18)(H,16,17)
• InChIKey: UNERYBQIKWLTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-2,4-dioxo-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-isopropyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD11505512
• PubChem SID: 164313551
• PubChem CID: 39732571

CALCULATED PROPERTIES

• Acid pKa: 3.5767033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13376515
• LogD (pH = 7.4): -1.2994789
• Log P: 2.0515895
• Molar Refractivity: 65.0964 cm^3
• Polarizability: 23.43061 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 332 - 334°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%