1-(2-amino-1,3-thiazol-5-yl)ethan-1-one hydrochloride

• ChemBase ID: 276299
• Molecular Formular: C5H7ClN2OS
• Molecular Mass: 178.63988
• Monoisotopic Mass: 177.99676153
• SMILES: Cl.CC(=O)c1cnc(N)s1
• Canonical SMILES: CC(=O)c1cnc(s1)N.Cl
• InChI: InChI=1S/C5H6N2OS.ClH/c1-3(8)4-2-7-5(6)9-4;/h2H,1H3,(H2,6,7);1H
• InChIKey: HUFIQVKVOIZQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382125
• PubChem SID: 164332209
• PubChem CID: 54594116

CALCULATED PROPERTIES

• Acid pKa: 14.837202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17332871
• LogD (pH = 7.4): 0.1773974
• Log P: 0.17744958
• Molar Refractivity: 35.627 cm^3
• Polarizability: 13.070862 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.147

Product Information

• Purity: 95%