1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethan-1-one

• ChemBase ID: 250645
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(c(snc1C)N)C(=O)C
• Canonical SMILES: CC(=O)c1c(N)snc1C
• InChI: InChI=1S/C6H8N2OS/c1-3-5(4(2)9)6(7)10-8-3/h7H2,1-2H3
• InChIKey: ZRTVPUDCMVBHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethanone
• Synonyms: 1-(5-amino-3-methyl-4-isothiazolyl)ethanone; 1-(5-amino-3-methylisothiazol-4-yl)ethanone

Database IDs

• CAS Number: 871673-30-2
• MDL Number: MFCD07355844
• PubChem SID: 164306555
• PubChem CID: 7131313

CALCULATED PROPERTIES

• Acid pKa: 15.025137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60395855
• LogD (pH = 7.4): 0.61875504
• Log P: 0.61894697
• Molar Refractivity: 40.8536 cm^3
• Polarizability: 14.815849 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%