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

• ChemBase ID: 249721
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n(c2=O)C)S
• InChI: InChI=1S/C10H8N2O3S/c1-12-8(13)6-3-2-5(9(14)15)4-7(6)11-10(12)16/h2-4H,1H3,(H,11,16)(H,14,15)
• InChIKey: CCTYTROLVDLRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00973863
• PubChem SID: 164305631
• PubChem CID: 4850197

CALCULATED PROPERTIES

• Acid pKa: 3.5202825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38418558
• LogD (pH = 7.4): -2.5260482
• Log P: 1.6416109
• Molar Refractivity: 62.8111 cm^3
• Polarizability: 22.315561 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%