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

• ChemBase ID: 256559
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: [nH]1c(=O)c2c(nc1S)cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]c2=O)S
• InChI: InChI=1S/C9H6N2O3S/c12-7-5-2-1-4(8(13)14)3-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
• InChIKey: FUSOIMWPMXIWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030102
• PubChem SID: 164312469
• PubChem CID: 4158244

CALCULATED PROPERTIES

• Acid pKa: 3.5246668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.60649246
• LogD (pH = 7.4): -2.7622144
• Log P: 1.4179349
• Molar Refractivity: 57.9144 cm^3
• Polarizability: 20.492237 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 379 - 381°C
• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%