3-(2,3-dimethylphenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 251527
• Molecular Formular: C17H14N2O3S
• Molecular Mass: 326.36966
• Monoisotopic Mass: 326.07251332
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)c1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)c1cccc(c1C)C)S
• InChI: InChI=1S/C17H14N2O3S/c1-9-4-3-5-14(10(9)2)19-15(20)12-7-6-11(16(21)22)8-13(12)18-17(19)23/h3-8H,1-2H3,(H,18,23)(H,21,22)
• InChIKey: YPORTDVIRWHJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethylphenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-(2,3-dimethylphenyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD09040345
• PubChem SID: 164307437
• PubChem CID: 16226889

CALCULATED PROPERTIES

• Acid pKa: 3.4587648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2049375
• LogD (pH = 7.4): 0.018066358
• Log P: 4.326412
• Molar Refractivity: 92.6711 cm^3
• Polarizability: 33.706596 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%