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

• ChemBase ID: 237898
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C16H12N2O3S/c1-9-4-2-3-5-13(9)18-14(19)11-7-6-10(15(20)21)8-12(11)17-16(18)22/h2-8H,1H3,(H,17,22)(H,20,21)
• InChIKey: BPQKSBLPMCFWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660730
• PubChem SID: 164293808
• PubChem CID: 3771599

CALCULATED PROPERTIES

• Acid pKa: 3.4586203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6837192
• LogD (pH = 7.4): -0.50786346
• Log P: 3.8129907
• Molar Refractivity: 87.6299 cm^3
• Polarizability: 31.94551 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%