Ethyl 2-methyl-1,3-thiazole-4-carboxylate

HCID 293353

Notes Reactions

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Basic information

CAS: 6436-59-5
Standard SMILES: CCOC(=O)c1csc(C)n1
InChIKey: QWWPUBQHZFHZSF-UHFFFAOYSA-N
Molecular formula: C7H9NO2S
Average molar mass: 171.22 g/mol
Monoisotopic mass: 171.03539953

Names & identifiers

Preferred name: Ethyl 2-methyl-1,3-thiazole-4-carboxylate
IUPAC: ethyl 2-methyl-1,3-thiazole-4-carboxylate
English name: Ethyl 2-methylthiazole-4-carboxylate
Molecular formula: C7H9NO2S
Molecular weight: 171.22

Names & synonyms

ethyl 2-methyl-1,3-thiazole-4-carboxylateRefChem:594446640-267-6Ethyl 2-methylthiazole-4-carboxylate6436-59-52-Methyl-thiazole-4-carboxylic acid ethyl esterMFCD00156148ethyl2-methylthiazole-4-carboxylateNSC1598934-Thiazolecarboxylic acid, 2-methyl-, ethyl esterMaybridgeMaybridge1_008348

Show more names

BUTTPARK 29\06-83ETHYL 2-METHYLTHIAZO2-Methylthiazole-4-carboxylatemethyl 2-methylthiazole-4-carboxylate4-(Ethoxycarbonyl)-2-methyl-1,3-thiazoleEthyl 2-methylthiazole-4-carboxylate≥ 98% (GC)Ethyl 2-methyl-1,3-thiazole-4-carboxylate ,98%

SCHEMBL914552orb3031620SCHEMBL4483505HMS565D10DTXSID40303668QWWPUBQHZFHZSF-UHFFFAOYSA-NFr12143ethyl 2-methylthiazol-4-carboxylate

Database identifiers

CAS: 6436-59-5
PubChem CID: 293353
DTXSID: DTXSID40303668
EC Number: 640-267-6
Nikkaji: J796.006I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 54 · 54-58 °C
Boiling point: 242.1 · 242.1±13.0 °C(Predicted)
Density: 1.198 · 1.198±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.1 · 1.10±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
InChIKey: QWWPUBQHZFHZSF-UHFFFAOYSA-N
SMILES: S1C=C(C(OCC)=O)N=C1C
CAS DataBase Reference: 6436 · 6436-59-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29341000 · 29341000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesEthyl 2-methylthiazole-4-carboxylate is a reactant used in the synthesis of 2,4,5-trisubstituted thiazoles as antituberculosis agents effective against drug resistant tuberculosis.