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

• ChemBase ID: 70381
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: C(=O)(C)c1nc(sc1)N
• Canonical SMILES: CC(=O)c1csc(n1)N
• InChI: InChI=1S/C5H6N2OS/c1-3(8)4-2-9-5(6)7-4/h2H,1H3,(H2,6,7)
• InChIKey: XLYLXMPLFPQUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101258-16-6
• MDL Number: MFCD06090850
• PubChem SID: 162036101
• PubChem CID: 3111964

CALCULATED PROPERTIES

• Acid pKa: 14.544677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42929626
• LogD (pH = 7.4): 0.43084073
• Log P: 0.4308605
• Molar Refractivity: 35.4709 cm^3
• Polarizability: 13.067804 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%