[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 810820
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: C(O)c1nc(sc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCc1csc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3S/c13-5-8-6-16-10(11-8)7-1-3-9(4-2-7)12(14)15/h1-4,6,13H,5H2
• InChIKey: JLXZIJGWBYCZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-NITRO-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 36094-01-6

CALCULATED PROPERTIES

• Acid pKa: 13.904422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9108713
• LogD (pH = 7.4): 1.9109144
• Log P: 1.9109151
• Molar Refractivity: 68.9822 cm^3
• Polarizability: 22.75492 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%