ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate

• ChemBase ID: 160506
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: s1cc(nc1N)/C(=N/O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1csc(n1)N
• InChI: InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5-
• InChIKey: BTEPYCPXBCCSDL-YHYXMXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• IUPAC Traditional name: ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• Synonyms: (αZ)-2-Amino-α-(hydroxyimino)-4-thiazoleacetic Acid Ethyl Ester; Ethyl 2-(2-aminothiazol-4-yl)-(Z)-2-(hydroxyimino)acetate; 2-(2-Aminothiazole-4-yl)-2-hydroxyiminoacetate

Database IDs

• CAS Number: 64485-82-1
• PubChem SID: 162254641
• PubChem CID: 6401018

CALCULATED PROPERTIES

• Acid pKa: -0.46811423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5376852
• LogD (pH = 7.4): -1.3728564
• Log P: -1.5409411
• Molar Refractivity: 50.6052 cm^3
• Polarizability: 18.983557 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Light Tan Solid
• Melting Point: 184-186°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere