CAS 1458-03-3 Methyl 3-amino-6-chloropyrazine-2-carboxylate (HCID 824637)

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Basic information

CAS: 1458-03-3
Standard SMILES: COC(=O)c1nc(Cl)cnc1N
InChIKey: JGAJCAJHSHUPGH-UHFFFAOYSA-N
Molecular formula: C6H6ClN3O2
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.0148541

Names & identifiers

Preferred name: Methyl 3-amino-6-chloropyrazine-2-carboxylate
IUPAC: methyl 3-amino-6-chloropyrazine-2-carboxylate
English name: Methyl 3-amino-6-chloropyrazine-2-carboxylate
Molecular formula: C6H6ClN3O2
Molecular weight: 187.58

Names & synonyms

Methyl 3-amino-6-chloropyrazine-2-carboxylate1458-03-3DTXSID70356460RefChem:354859DTXCID30307519850-045-2MFCD00834965methyl 3-amino-6-chloro-2-pyrazinecarboxylate2-PYRAZINECARBOXYLIC ACID, 3-AMINO-6-CHLORO-, METHYL ESTERmethyl3-amino-6-chloropyrazine-2-carboxylateMETHYL 2-AMINO-5-CHLOROPYRAZINE-3-CARBOXYLATEPyrazinecarboxylic acid, 3-amino-6-chloro-, methyl ester

Show more names

2-Amino-5-chloro-3-pyrazinecarboxylic acidMethyl3-amino-6-chloropyrazine-2-carboxylate,97%3-aMino-6-chloropyrazine-2-carboxylate Methyl ester3-Amino-6-chloro-2-pyrazinecarboxylic acid methyl ester3-Amino-6-chloro-pyrazine-2-carboxylic acid methyl ester

methyl 3-amino-6-chloro-pyrazine-2-carboxylateSCHEMBL261816SCHEMBL2441537SCHEMBL29844710JGAJCAJHSHUPGH-UHFFFAOYSA-NAKOS006273420AB07403AC-5183

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 159 · 159-161 ºC
Boiling point: 334.7 · 334.7±37.0 °C(Predicted)
Density: 1.465 · 1.465
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO, Methanol (Slightly)
pka: -1.67 · -1.67±0.10(Predicted)
form: Solid
color: Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMethyl 3-Amino-6-chloropyrazine-2-carboxylate is a reagent used in the design and synthesis of aminopyrazine derivatives as inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2).