1-[4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]ethan-1-one hydrochloride

• ChemBase ID: 266122
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: s1c(c(nc1c1cnccc1)C)C(=O)C.Cl
• Canonical SMILES: CC(=O)c1sc(nc1C)c1cccnc1.Cl
• InChI: InChI=1S/C11H10N2OS.ClH/c1-7-10(8(2)14)15-11(13-7)9-4-3-5-12-6-9;/h3-6H,1-2H3;1H
• InChIKey: AJUNNJOIUMARAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06795617
• PubChem SID: 164322032
• PubChem CID: 47002597

CALCULATED PROPERTIES

• Acid pKa: 14.7534075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2490968
• LogD (pH = 7.4): 1.2604464
• Log P: 1.2605935
• Molar Refractivity: 68.9895 cm^3
• Polarizability: 22.998615 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%