4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 230370
• Molecular Formular: C15H10N2O3S
• Molecular Mass: 298.3165
• Monoisotopic Mass: 298.04121319
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)c1ccccc1)S
• InChI: InChI=1S/C15H10N2O3S/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: YBSLPAFLOHBZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-phenyl-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 2-Mercapto-4-oxo-3-phenyl-3,4-dihydro-quinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03154349
• PubChem SID: 164286280
• PubChem CID: 755939

CALCULATED PROPERTIES

• Acid pKa: 3.4584856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1605694
• LogD (pH = 7.4): -1.0349158
• Log P: 3.2995694
• Molar Refractivity: 82.5887 cm^3
• Polarizability: 30.184187 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 368 - 370°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%