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

• ChemBase ID: 146141
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: CCOC(=O)/C(=N/O)/c1csc(n1)N
• 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)
• InChIKey: BTEPYCPXBCCSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate; ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• IUPAC Traditional name: ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate; ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetate
• Synonyms: (Z)-Ethyl 2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetate; Ethyl 2-amino-α-(hydroxyimino)-4-thiazoleacetate, predominantly syn; Ethyl 2-(2-aMinothiazole-4-yl)-2-hydroxyiMinoacetate; 去甲氨噻肟酸乙酯，主要为顺式

Database IDs

• CAS Number: 60845-81-0; 64485-82-1
• EC Number: 264-910-1
• MDL Number: MFCD00010415
• PubChem SID: 24856934; 162240340
• PubChem CID: 6401017

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

• Melting Point: 195-197 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9N3O3S

DETAILS

Sigma Aldrich - 280178

Packaging
50 g in glass bottle