(dimethyl-1,3-thiazol-5-yl)methanol

• ChemBase ID: 80530
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: n1c(sc(c1C)CO)C
• Canonical SMILES: OCc1sc(nc1C)C
• InChI: InChI=1S/C6H9NOS/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3
• InChIKey: BRQKYVQSAUQHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (dimethyl-1,3-thiazol-5-yl)methanol
• Synonyms: (2,4-Dimethylthiazol-5-yl)methanol; (2,4-Dimethyl-1,3-thiazol-5-yl)methanol

Database IDs

• CAS Number: 50382-32-6
• MDL Number: MFCD03086098
• PubChem SID: 162067650
• PubChem CID: 2776250

CALCULATED PROPERTIES

• Acid pKa: 14.329234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25033098
• LogD (pH = 7.4): 0.25154757
• Log P: 0.25156316
• Molar Refractivity: 36.8986 cm^3
• Polarizability: 14.117195 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.396

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%