3-(5-Chloropyrid-2-yl)carbamoylpyrazine-2-carboxylic acid

HCID 3280818

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Basic information

CAS: 43200-83-5
Standard SMILES: O=C(O)c1nccnc1C(=O)Nc1ccc(Cl)cn1
InChIKey: IFJKAXKRMIJQHS-UHFFFAOYSA-N
Molecular formula: C11H7ClN4O3
Average molar mass: 278.65 g/mol
Monoisotopic mass: 278.02066776

Names & identifiers

Preferred name: 3-(5-Chloropyrid-2-yl)carbamoylpyrazine-2-carboxylic acid
IUPAC: 3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
English name: 3-(5-Chloropyrid-2-yl)carbamoylpyrazine-2-carboxylic acid(WXG01564)
Molecular formula: C11H7ClN4O3
Molecular weight: 278.65

Names & synonyms

43200-83-53-((5-Chloropyridin-2-yl)carbamoyl)pyrazine-2-carboxylic acid3-[(5-chloropyridin-2-yl)carbamoyl]pyrazine-2-carboxylic acidDTXSID7010362733-(5-CHLOROPYRID-2-YL)CARBAMOYLPYRAZINE-2-CARBOXYLIC ACIDRefChem:493737DTXCID201520479641-899-5Zopiclone Impurity 63-[[(5-chloro-2-pyridinyl)amino]carbonyl]-2-Pyrazinecarboxylic acid3-(5-Chloropyridine-2-carbamoyl)-2-pyrazinecarboxylic Acid3-{[(5-chloro-2-pyridinyl)amino]carbonyl}-2-pyrazinecarboxylic acid

Show more names

3-(2-chloropyridin-4-ylcarbamoyl)pyrazine-2-carboxylic acid3-(5-Chloropyrid-2-yl)carbamoylpyrazine-2-carboxylic acid(WXG01564)2-Pyrazinecarboxylic acid, 3-[[(5-chloro-2-pyridinyl)amino]carbonyl]-

3-{[(5-chloropyridin-2-yl)amino]carbonyl}pyrazine-2-carboxylic acidIFJKAXKRMIJQHS-UHFFFAOYSA-NEszopiclone Impurity 7Oprea1_517609AR-438/40097304MLS001199270QY9K572DV3SCHEMBL3001084

Database identifiers

CAS: 43200-83-5
PubChem CID: 3280818
DTXSID: DTXSID701036273
ChEMBL: CHEMBL1471692
UNII: QY9K572DV3
EC Number: 641-899-5

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 105 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 355

Experimental & physicochemical properties

Solubility41.5 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 206 · 206-208 °C
Boiling point: 428.5 · 428.5±45.0 °C(Predicted)
Density: 1.615 · 1.615±0.06 g/cm3(Predicted)
pka: 2.24 · 2.24±0.36(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H302-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
REACH Registrations: Active

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22315

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H302-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications · 1 item

Uses3-[[(5-Chloro-2-pyridinyl)amino]carbonyl]-2-pyrazinecarboxylic acid is an impurity of Zopiclone (Z700500, a cyclopyrrolone member of a family of non-benzodiazepine GABAA receptor agonists. This is a controlled substance (depressant) in the US but not in Canada. Sedative, hypnotic.