2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 311665
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1c(c2c(nc1SCC(=O)O)cccc2)O
• Canonical SMILES: OC(=O)CSc1nc(O)c2c(n1)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-hydroxyquinazolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-hydroxyquinazolin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-hydroxyquinazolin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 16431-29-1
• MDL Number: MFCD02366416

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11085537
• LogD (pH = 7.4): -1.2109551
• Log P: 2.1896074
• Molar Refractivity: 60.032 cm^3
• Polarizability: 23.944311 Å^3
• Polar Surface Area: 83.31 Å^2