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

• ChemBase ID: 258320
• Molecular Formular: C19H12N2O4
• Molecular Mass: 332.30958
• Monoisotopic Mass: 332.07970687
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H12N2O4/c22-17-14-9-8-12(18(23)24)10-15(14)20-19(25)21(17)16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,25)(H,23,24)
• InChIKey: VSXDUEQKPKJEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050997
• PubChem SID: 164314230
• PubChem CID: 16778506

CALCULATED PROPERTIES

• Acid pKa: 3.524776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3077934
• LogD (pH = 7.4): -0.0926117
• Log P: 3.2756417
• Molar Refractivity: 92.1568 cm^3
• Polarizability: 35.06339 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.795

Product Information

• Purity: 95%