2-Methyl-1,3-thiazole-4-carboxylic acid

HCID 284728CAS 35272-15-2

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Grundinformationen

Standard-SMILES: Cc1nc(C(=O)O)cs1
InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N
Summenformel: C5H5NO2S
Durchschnittliche Molmasse: 143,17 g/mol
Monoisotopische Masse: 143,0040994

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-1,3-thiazole-4-carboxylic acid
IUPAC: 2-methyl-1,3-thiazole-4-carboxylic acid
Englischer Name: 2-Methyl-1,3-thiazole-4-carboxylic acid
Summenformel: C5H5NO2S
Molmasse: 143.16

Namen und Synonyme

2-Methyl-1,3-thiazole-4-carboxylic acidDTXSID30301072RefChem:474791DTXCID20252206689-826-635272-15-22-Methylthiazole-4-carboxylic acid2-Methyl-4-thiazolecarboxylic Acid2-Methyl-thiazole-4-carboxylic acidMFCD03407332CHEMBL51866794-thiazolecarboxylic acid, 2-methyl-

Weitere Namen anzeigen

BUTTPARK 98\06-12CHEMBRDG-BB 44001822-Methyl-Thiazole-4-Carboxylic4-Carboxy-2-methyl-1,3-thiazole2-Methylthiazole-4-carboxylic acid 97%

F2158-00822-Methylthiazole-4-carboxylicacidNSC140907SCHEMBL457097orb3030583SCHEMBL4479720RARECHEM AL BO 0660ZHDRDZMTEOIWSX-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 35272-15-2
PubChem CID: 284728
DTXSID: DTXSID30301072
ChEMBL: CHEMBL5186679
EC Number: 689-826-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 78,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Schmelzpunkt: 148 °C · 148 °C
Siedepunkt: 301.2 · 301.2±15.0 °C(Predicted)
Dichte: 1.418 · 1.418±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 4.28 · 4.28±0.10(Predicted)
Farbe: White to Light yellow
InChI: 1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey: ZHDRDZMTEOIWSX-UHFFFAOYSA-N
SMILES: Cc1nc(cs1)C(O)=O
CAS Datenbank: 35272 · 35272-15-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (25%): 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.