2-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 24972
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1c(=O)c2c([nH]c1SCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CSc1nc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
• InChIKey: MVJSWCZVASBMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-Oxo-1,4-dihydroquinazolin-2-yl)thio]-acetic acid

Database IDs

• MDL Number: MFCD00845240
• PubChem SID: 160988279
• PubChem CID: 729495

CALCULATED PROPERTIES

• Acid pKa: 3.504604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15585339
• LogD (pH = 7.4): -1.5536033
• Log P: 1.8316214
• Molar Refractivity: 61.108 cm^3
• Polarizability: 22.543104 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false