(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid

• ChemBase ID: 121870
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: c1(nc(sc1)N)/C(=N\OC)/C(=O)O
• Canonical SMILES: CO/N=C(\c1csc(n1)N)/C(=O)O
• InChI: InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)/b9-4+
• InChIKey: NLARCUDOUOQRPB-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid
• IUPAC Traditional name: (2E)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetic acid
• Synonyms: (E)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetic acid; 2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetic acid

Database IDs

• CAS Number: 65872-41-5
• MDL Number: MFCD00071528
• PubChem SID: 162216223
• PubChem CID: 5582975

CALCULATED PROPERTIES

• Acid pKa: 1.7195702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9326149
• LogD (pH = 7.4): -2.7207625
• Log P: -0.67329943
• Molar Refractivity: 45.5698 cm^3
• Polarizability: 16.95046 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%