CAS 6164-79-0 Methyl pyrazinoate (HCID 72662)

Substructure search Find similar structures

Basic information

CAS: 6164-79-0
Standard SMILES: COC(=O)c1cnccn1
InChIKey: TWIIRMSFZNYMQE-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292744

Names & identifiers

Preferred name: Methyl pyrazinoate
IUPAC: methyl pyrazine-2-carboxylate
English name: Methyl pyrazine-2-carboxylate
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

6164-79-0Methyl 2-pyrazinecarboxylateMethyl pyrazinoatePyrazinoic acid methyl esterPyrazinecarboxylic acid, methyl esterMethyl pyrazinecarboxylate2-Pyrazinecarboxylic acid, methyl esterPyrazine-2-carboxylic acid, methyl ester2-methoxycarbonylpyrazine90NZ6P9NG2EINECS 228-198-6NSC 32337

Show more names

PYRAZINE-2-CARBOXYLIC ACID METHYL ESTERMETHYL PYRAZINE-2-CAAaptamine Impurity 9Methyl pyrazine-2-carboxylatePyrazinecarboxylic acid methylMethyl2-Pyrazinecarboxylate>

NSC-32337Methyl pyrazine 2-carboxylateDTXSID4064131PYRAZINAMIDE IMPURITY A [EP IMPURITY]PYRAZINAMIDE IMPURITY A (EP IMPURITY)RefChem:818062DTXCID6043092228-198-6

Database identifiers

CAS: 6164-79-0
PubChem CID: 72662
DTXSID: DTXSID4064131
ChEMBL: CHEMBL114792
UNII: 90NZ6P9NG2
EC Number: 228-198-6
Nikkaji: J27.880G

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 57 · 57-61 °C(lit.)
Boiling point: 104 °C/7mmHg · 104°C/7mmHg(lit.)
Density: 1.213 · 1.213±0.06 g/cm3(Predicted)
Flash point: 100 ° · >100°(212°F)
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: -0.91 · -0.91±0.10(Predicted)
color: Clear colorless
Merck: 14 · 14,7959
BRN: 118345 · 118345
InChI: InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3
InChIKey: TWIIRMSFZNYMQE-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CN=C1
LogP: -0.23 · -0.230
CAS DataBase Reference: 6164 · 6164-79-0(CAS DataBase Reference)
FDA UNII: 90 NZ6P9NG2 · 90NZ6P9NG2

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 (97.9%): 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)

Aggregated GHS information provided per 47 reports by companies from 7 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.