CAS 53266-94-7 4-Thiazoleacetic acid, 2-amino-, ethyl ester (HCID 104454)

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Basic information

CAS: 53266-94-7
Standard SMILES: CCOC(=O)Cc1csc(N)n1
InChIKey: SHQNGLYXRFCPGZ-UHFFFAOYSA-N
Molecular formula: C7H10N2O2S
Average molar mass: 186.23 g/mol
Monoisotopic mass: 186.04629856

Names & identifiers

Preferred name: 4-Thiazoleacetic acid, 2-amino-, ethyl ester
IUPAC: ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
English name: Ethyl 2-amino-4-thiazoleacetate
Molecular formula: C7H10N2O2S
Molecular weight: 186.23

Names & synonyms

4-Thiazoleacetic acid, 2-amino-, ethyl esterRefChem:52696253266-94-7Ethyl 2-amino-4-thiazoleacetateEthyl 2-(2-aminothiazol-4-yl)acetateethyl 2-(2-amino-1,3-thiazol-4-yl)acetateEthyl (2-Amino-4-thiazolyl)acetateEthyl 2-aminothiazole-4-acetateMFCD00005330(2-Amino-4-thiazolyl)acetic acid ethyl esterEthyl (2-amino-1,3-thiazol-4-yl)acetateEthyl 2-aminothiazol-4-acetate

Show more names

EATAATAAATHEEAURORA 8002cas#53266-94-7AKOS BBS-00007967TIMTEC-BB SBB000258SPECS AB-601/30963022Aminothiazole ethyl acetateEthyl 2-(2-AMinothiazol-4-yl)A

4LA52G9LVBethyl-2-amino-4-thiazoleacetate(2-Aminothiazol-4-yl)acetic acid ethyl esterethyl 2-aminothiazol-4-ylacetateHMS2450A11IDI1_017548SMR0001317522-(2-aminothiazol-4-yl)-acetic acid ethyl ester

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 93.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 92 · 92-94 °C (lit.)
Boiling point: 318.5 · 318.5±17.0 °C(Predicted)
Density: 1.29 · 1.2900 (rough estimate)
refractive index: 1.54 · 1.5400 (estimate)
Flash point: 185 °C · 185 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 3.72 · 3.72±0.10(Predicted)
form: Crystalline Powder
color: Slightly yellow to beige
BRN: 139617 · 139617
InChI: InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
InChIKey: SHQNGLYXRFCPGZ-UHFFFAOYSA-N
SMILES: S1C=C(CC(OCC)=O)N=C1N
CAS DataBase Reference: 53266 · 53266-94-7(CAS DataBase Reference)

Safety & regulation

Hazard information

Regulatory InformationChemical: 4-Thiazoleacetic acid, 2-amino-, ethyl ester

Safety data

F: 23
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29349990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

UsesEthyl 2-Amino-4-thiazoleacetate, is a versatile building block for the synthesis of various pharmaceutical and biologically active compounds including inhibitors and antibiotics. It is used in the synthesis of Cefdinir (C242675) derivatives.

General DescriptionEthyl 2-aminothiazole-4-acetate is an organic ligand and possess strong coordination ability and display diverse coordination modes due to the presence of N, O coordination atoms.