5-Acetyl-4-methylthiazole

HCID 162292

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Basic information

CAS: 38205-55-9
Standard SMILES: CC(=O)c1scnc1C
InChIKey: MBLHLRLBSIWLMG-UHFFFAOYSA-N
Molecular formula: C6H7NOS
Average molar mass: 141.19 g/mol
Monoisotopic mass: 141.02483484

Overview

5-Acetyl-4-methylthiazole is an aromatic ketone.

Names & identifiers

Preferred name: 5-Acetyl-4-methylthiazole
IUPAC: 1-(4-methyl-1,3-thiazol-5-yl)ethanone
English name: 4-Methyl-5-acetyl thiazole
Molecular formula: C6H7NOS
Molecular weight: 141.19

Names & synonyms

38205-55-91-(4-Methylthiazol-5-yl)ethanone5-Acetyl-4-methylthiazoleEthanone, 1-(4-methyl-5-thiazolyl)-DTXSID00191588RefChem:101872DTXCID401140791-(4-Methyl-1,3-thiazol-5-yl)ethanone4-Methyl-5-acetyl thiazoleMFCD090290461-(4-Methylthiazol-5-yl)ethan-1-one1-(4-methyl-5-thiazolyl)ethanone

Show more names

CYP2E1-IN-11-(4-Methylthiazol-5-yl)1-(4-methyl-1,3-thiazol-5-yl)ethanone USP/EP/BP1-(4-methyl-1,3-thiazol-5-yl)ethanone(SALTDATA: 0.15H2O)

1-(4-methyl-1,3-thiazol-5-yl)ethan-1-oneCYP2E1 inhibitor Q11SCHEMBL969507Thiazole, 5-acetyl-4-methylorb3027526SCHEMBL5725392WLZ5140CHEBI:166503

Database identifiers

CAS: 38205-55-9
PubChem CID: 162292
DTXSID: DTXSID00191588
ChEBI: CHEBI:166503
EC Number: 830-045-9
Nikkaji: J1.252.740C

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Clomethiazole

Physicochemical properties

Melting point: 28 · 28-29 °C
Boiling point: 107 · 107-108 °C(Press: 13 Torr)
Density: 1.177 · 1.177±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.25 · 1.25±0.10(Predicted)
Odor: 0.01 % · at 0.01 % in propylene glycol. roasted nutty sulfurous
Odor Type: nutty
LogP: 0.35 · 0.350 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 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 (100%)

Safety data

wgk: 3
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-(4-Methyl-1,3-thiazol-5-yl)ethanone-d4 is an isotopically labelled analog of 1-(4-Methyl-1,3-thiazol-5-yl)ethanone (M222838), which is a derivative of Clomethiazolum (C587020), a sedative, hypnotic, muscle relaxant and anticonvulsant.