(dimethyl-1,3-thiazol-2-yl)methanol

• ChemBase ID: 280201
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: n1c(c(sc1CO)C)C
• Canonical SMILES: OCc1sc(c(n1)C)C
• InChI: InChI=1S/C6H9NOS/c1-4-5(2)9-6(3-8)7-4/h8H,3H2,1-2H3
• InChIKey: NNZZUYMCPDVPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99839-16-4
• MDL Number: MFCD12198452
• PubChem SID: 180665732
• PubChem CID: 20402108

CALCULATED PROPERTIES

• Acid pKa: 13.882705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7147463
• LogD (pH = 7.4): 0.7150818
• Log P: 0.7150863
• Molar Refractivity: 37.0571 cm^3
• Polarizability: 14.119569 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

Product Information

• Purity: 95%; 95+%