2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 251841
• Molecular Formular: C15H10N2O4
• Molecular Mass: 282.2509
• Monoisotopic Mass: 282.06405681
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)c1ccccc1
• InChI: InChI=1S/C15H10N2O4/c18-13-11-7-6-9(14(19)20)8-12(11)16-15(21)17(13)10-4-2-1-3-5-10/h1-8H,(H,16,21)(H,19,20)
• InChIKey: RKESLAOJXOKHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04221981
• PubChem SID: 164307751
• PubChem CID: 1853910

CALCULATED PROPERTIES

• Acid pKa: 3.5249157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3184511
• LogD (pH = 7.4): -1.0820423
• Log P: 2.286165
• Molar Refractivity: 75.7066 cm^3
• Polarizability: 27.614748 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 393 - 395°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%