Dimethyl-1,3-thiazole-5-carboxylic acid

HCID 736488CAS 53137-27-2

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Grundinformationen

Standard-SMILES: Cc1nc(C)c(C(=O)O)s1
InChIKey: MQGBARXPCXAFRZ-UHFFFAOYSA-N
Summenformel: C6H7NO2S
Durchschnittliche Molmasse: 157,19 g/mol
Monoisotopische Masse: 157,01974964

Namen und Bezeichner

Bevorzugter Name: Dimethyl-1,3-thiazole-5-carboxylic acid
IUPAC: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
Englischer Name: 2,4-Dimethylthiazole-5-carboxylic acid
Summenformel: C6H7NO2S
Molmasse: 157.19

Namen und Synonyme

dimethyl-1,3-thiazole-5-carboxylic acidRefChem:588445673-118-92,4-Dimethylthiazole-5-carboxylic acid53137-27-22,4-Dimethyl-1,3-thiazole-5-carboxylic acid5-thiazolecarboxylic acid, 2,4-dimethyl-MFCD000529432,4-dimethyl-5-thiazolecarboxylic acidF0804-15642,4-Dimethyl-thiazole-5-carboxylic acidA1EM7

Weitere Namen anzeigen

AKOS BB-8977BUTTPARK 37\12-43AKOS BBS-00004449RARECHEM AL BE 1354TIMTEC-BB SBB005433IFLAB-BB F1912-00285-Carboxy-2,4-dimethyl-1,3-thiazole2,4-Dimethylthiazol-5-carboxylic acid

MLS000703159SCHEMBL286332orb30272695-Carboxy-2,4-dimethylthiazoleCHEMBL1574902DTXSID30353036CHEBI:194729MQGBARXPCXAFRZ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 53137-27-2
PubChem CID: 736488
DTXSID: DTXSID30353036
ChEMBL: CHEMBL1574902
ChEBI: CHEBI:194729
EC Number: 673-118-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 78,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 151

Experimentelle und physikochemische Eigenschaften

Solubility>23.6 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 235 °C · 235 °C (dec.)
storage temp.: 2 · 2-8°C
Löslichkeit: 25 mg/ml; · DMF: 25 mg/ml; DMSO: 10 mg/ml; Ethanol: 5 mg/ml
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: 1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey: MQGBARXPCXAFRZ-UHFFFAOYSA-N
SMILES: Cc1nc(C)c(s1)C(O)=O
CAS Datenbank: 53137 · 53137-27-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (75%)

Sicherheitsdaten

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,4-Dimethylthiazole-5-carboxylic acid is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.