1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride

• ChemBase ID: 268373
• Molecular Formular: C7H10ClNOS
• Molecular Mass: 191.6784
• Monoisotopic Mass: 191.01716263
• SMILES: c1(c(nc(s1)C)C)C(=O)C.Cl
• Canonical SMILES: Cc1nc(c(s1)C(=O)C)C.Cl
• InChI: InChI=1S/C7H9NOS.ClH/c1-4-7(5(2)9)10-6(3)8-4;/h1-3H3;1H
• InChIKey: WBTJKCIOSUDCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-5-yl)ethanone hydrochloride
• Synonyms: 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD08568503
• PubChem SID: 164324283
• PubChem CID: 12429409

CALCULATED PROPERTIES

• Acid pKa: 14.884943
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5764439
• LogD (pH = 7.4): 0.57655895
• Log P: 0.57656044
• Molar Refractivity: 40.4855 cm^3
• Polarizability: 15.405591 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%