[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanol

• ChemBase ID: 115958
• Molecular Formular: C12H9N3O3S
• Molecular Mass: 275.28316
• Monoisotopic Mass: 275.03646216
• SMILES: c12n(cc(n1)c1c([N+](=O)[O-])cccc1)c(cs2)CO
• Canonical SMILES: OCc1csc2n1cc(n2)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9N3O3S/c16-6-8-7-19-12-13-10(5-14(8)12)9-3-1-2-4-11(9)15(17)18/h1-5,7,16H,6H2
• InChIKey: LENIQRDFJNQECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanol
• IUPAC Traditional name: [6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanol
• Synonyms: [6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanol

Database IDs

• MDL Number: MFCD11501374
• PubChem SID: 162100489
• PubChem CID: 25232523

CALCULATED PROPERTIES

• Acid pKa: 14.277313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8069212
• LogD (pH = 7.4): 1.8100598
• Log P: 1.8101
• Molar Refractivity: 82.2947 cm^3
• Polarizability: 27.278666 Å^3
• Polar Surface Area: 83.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.92

Product Information

• Purity: 95%