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

• ChemBase ID: 16434
• Molecular Formular: C5H7BrN2OS
• Molecular Mass: 223.09088
• Monoisotopic Mass: 221.94624585
• SMILES: c1(nc(sc1)N)C(=O)C.Br
• Canonical SMILES: CC(=O)c1csc(n1)N.Br
• InChI: InChI=1S/C5H6N2OS.BrH/c1-3(8)4-2-9-5(6)7-4;/h2H,1H3,(H2,6,7);1H
• InChIKey: GKENCMOAWLEMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100464
• PubChem SID: 160979741
• PubChem CID: 20253610

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false