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

• ChemBase ID: 810837
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: C(O)c1nc(sc1)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: OCc1csc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O3S/c1-7-4-8(2-3-10(7)13(15)16)11-12-9(5-14)6-17-11/h2-4,6,14H,5H2,1H3
• InChIKey: FMPHLISFFJTDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885279-85-6

CALCULATED PROPERTIES

• Acid pKa: 13.904399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4242926
• LogD (pH = 7.4): 2.424336
• Log P: 2.4243364
• Molar Refractivity: 74.0234 cm^3
• Polarizability: 24.512062 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%