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

• ChemBase ID: 258006
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C16H12N2O4/c1-9-3-2-4-11(7-9)18-14(19)12-6-5-10(15(20)21)8-13(12)17-16(18)22/h2-8H,1H3,(H,17,22)(H,20,21)
• InChIKey: QXCDMASIUVHDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043358
• PubChem SID: 164313916
• PubChem CID: 16771059

CALCULATED PROPERTIES

• Acid pKa: 3.5249133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83187014
• LogD (pH = 7.4): -0.5686218
• Log P: 2.7995863
• Molar Refractivity: 80.7478 cm^3
• Polarizability: 29.37176 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 - 346°C
• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%