[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanol

• ChemBase ID: 80674
• Molecular Formular: C9H9NOS2
• Molecular Mass: 211.30386
• Monoisotopic Mass: 211.01255591
• SMILES: n1c(C)scc1c1ccc(s1)CO
• Canonical SMILES: OCc1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C9H9NOS2/c1-6-10-8(5-12-6)9-3-2-7(4-11)13-9/h2-3,5,11H,4H2,1H3
• InChIKey: CQCKNGVVCKWDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanol
• IUPAC Traditional name: [5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanol
• Synonyms: [5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]methanol

Database IDs

• CAS Number: 337508-70-0
• MDL Number: MFCD02682035
• PubChem SID: 162067794
• PubChem CID: 2776470

CALCULATED PROPERTIES

• Acid pKa: 14.302014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9301736
• LogD (pH = 7.4): 1.9304136
• Log P: 1.9304167
• Molar Refractivity: 53.9612 cm^3
• Polarizability: 21.942022 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Product Information

• Purity: 95%