2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

HCID 716091CAS 21278-86-4

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Grundinformationen

Standard-SMILES: O=C(O)c1csc(-c2ccncc2)n1
InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N
Summenformel: C9H6N2O2S
Durchschnittliche Molmasse: 206,22 g/mol
Monoisotopische Masse: 206,01499843

Namen und Bezeichner

Bevorzugter Name: 2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid
IUPAC: 2-pyridin-4-yl-1,3-thiazole-4-carboxylic acid
Englischer Name: 2-(4-Pyridyl)thiazole-4-carboxylic acid
Summenformel: C9H6N2O2S
Molmasse: 206.22

Namen und Synonyme

21278-86-42-(Pyridin-4-Yl)-1,3-Thiazole-4-Carboxylic AcidDTXSID00351988RefChem:254739DTXCID10303054626-324-82-(Pyridin-4-yl)thiazole-4-carboxylic acid2-(4-Pyridyl)thiazole-4-carboxylic acid2-(4-pyridyl)-1,3-thiazole-4-carboxylic acid2-(4-pyridinyl)-1,3-thiazole-4-carboxylic acid2-pyridin-4-yl-1,3-thiazole-4-carboxylic AcidMFCD00171745

Weitere Namen anzeigen

BUTTPARK 99\12-12AKOS BBS-000037602-pyridin-4-yl-4-thiazolecarboxylate2-(4-Pyridinyl)-4-thiazolecarboxylic acid2-(pyridin-4-yl)-1,3-thiazole-4-carboxylate4-Thiazolecarboxylic acid, 2-(4-pyridinyl)-2-(4-Pyridyl)thiazole-4-carboxylic acid 97%

2-Pyridin-4-yl-thiazole-4-carboxylic acidCHEMBL5173375Oprea1_826342SCHEMBL657641COOQMBOJAAZEIR-UHFFFAOYSA-N4-carboxy-2-(4-pyridyl)thiazoleWAA27886BDBM50658815

Datenbank-Bezeichner

CAS: 21278-86-4
PubChem CID: 716091
DTXSID: DTXSID00351988
ChEMBL: CHEMBL5173375
EC Number: 626-324-8
Nikkaji: J2.106.513G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 91,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 469.3 · 469.3±51.0 °C(Predicted)
Dichte: 1.44 · 1.440±0.06 g/cm3(Predicted)
pka: 3.25 · 3.25±0.10(Predicted)
Aggregatzustand: solid
Wasserlöslichkeit: Insoluble in water.
InChI: 1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)
InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N
SMILES: OC(=O)c1csc(n1)-c2ccncc2
CAS Datenbank: 21278 · 21278-86-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.