CAS 60846-15-3 Ethyl 2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate (HCID 581091)

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Basic information

CAS: 60846-15-3
Standard SMILES: CCOC(=O)C(=NOC)c1csc(N)n1
InChIKey: POBMBNPEUPDXRS-UHFFFAOYSA-N
Molecular formula: C8H11N3O3S
Average molar mass: 229.26 g/mol
Monoisotopic mass: 229.05211221

Overview

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Names & identifiers

Preferred name: Ethyl 2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate
IUPAC: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
English name: Ethyl 2-(2-aminothiazole-4-yl)-2-methoxyiminoacetate
Molecular formula: C8H11N3O3S
Molecular weight: 229.26

Names & synonyms

60846-15-3ethyl 2-(2-aminothiazol-4-yl)-2-methoxyiminoacetateETHYL 2-(2-AMINOTHIAZOLE-4-YL)-2-METHOXYIMINOACETATE(Z)-Ethyl 2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetateethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetateEthyl2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyiminoacetic acid ethyl esterethyl 2-(2-aminothiazol-4-yl)-2-methoxyimino-acetateSCHEMBL1143128Ethyl (E)-2-(2-imino-2,3-dihydrothiazol-4-yl)-2-(methoxyimino)acetateSCHEMBL11352598DTXSID00867079

Show more names

ATE(EZ)-(2-aminothiazoL)-α-methoxyiminoacetate2-amino-α-(methoxyimino)-, ethyl esterEthyl 2-amino-(methoxy imino)-4-thiazoleacetateethyl 2-amino-alpha-(methoxyimino)thiazol-4-acetateEthyl2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetateethyl (EZ)-(2-aminothiazol-4-yl)-α-methoxyiminoacetateethyl (EZ)-(2-aminothiazol-4-yl)-α-methoxyiminoacetate

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 115 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 260

Physicochemical properties

Melting point: 162 · 162-164 °C(lit.)
Boiling point: 363.4 · 363.4±34.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
pka: 2.57 · 2.57±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesEthyl 2-(2-aminothiazole-4-yl)-2-methoxyiminoacetate is an intermediates (side chains) of third-generation cephalosporins, such as cefmenoxime, ceftriaxone, ceftriaxone, and cefotaxime.