(dimethyl-1,3-thiazol-4-yl)methanol

• ChemBase ID: 283367
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: n1c(c(sc1C)C)CO
• Canonical SMILES: OCc1nc(sc1C)C
• InChI: InChI=1S/C6H9NOS/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3
• InChIKey: ZLBOUWDBGZPMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881008-98-6
• MDL Number: MFCD11043571
• PubChem SID: 180668898
• PubChem CID: 22285679

CALCULATED PROPERTIES

• Acid pKa: 13.98208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71288574
• LogD (pH = 7.4): 0.7150584
• Log P: 0.7150863
• Molar Refractivity: 37.0571 cm^3
• Polarizability: 14.118452 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%; 98%