CAS 21642-98-8 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo- (HCID 2786702)

Overview

4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile has been reported in Ricinus communis with data available.

Names & identifiers

Preferred name: 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-
IUPAC: 4-methoxy-2-oxo-1H-pyridine-3-carbonitrile
English name: 4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
Molecular formula: C7H6N2O2
Molecular weight: 150.13

Names & synonyms

21642-98-84-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile4-methoxy-2-oxo-1H-pyridine-3-carbonitrile1,2-Dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-DTXSID60176033RefChem:505107DTXCID8098524800-656-5N-Demethylricinine4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile3-Cyano-2-hydroxy-4-methoxypyridine

Show more names

MPCNAURORA KA-6226Gimeraux impurities2-TropisetronC17H2N2O2SS-TROPISETRONC17H2N2O24-Methoxy-2-oxo-1,2-Dihydro-3-3-Cyano-4-methoxy-2-pyridinone

4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile2-HYDROXY-4-METHOXYNICOTINONITRILEN-Demethyl RicinineMFCD009754423-Cyano-4-methoxy-2-pyridone1,2-dihydro-4-methoxy-2-oxopyridine-3-carbonitrile3-CYANO-4-METHOXY-2(1H)-PYRIDINONE3-Cyano-4-methoxy-2-(1H)-pyridinone

Database identifiers

CAS: 21642-98-8
PubChem CID: 2786702
DTXSID: DTXSID60176033
ChEMBL: CHEMBL350154
EC Number: 800-656-5
Nikkaji: J497.205H

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 62.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 293 °C · 293°C
Boiling point: 421.8 · 421.8±45.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in Dimethyl sulfoxide.
pka: 7.99 · 7.99±0.10(Predicted)
form: Crystalline Solid
color: Pale yellow
Sensitive: Hygroscopic
Stability: Hygroscopic
InChI: InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)
InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(OC)=C1C#N
CAS DataBase Reference: 21642 · 21642-98-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn,T
Risk Statements: 20 · 20/21/22-36/37/38-22-25
Safety Statements: 26 · 26-36/37/39-45-24/25
RIDADR: 3439 · 3439
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29349990 · 29349990
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Safety data

ridadr: 3439
hs_code: 29349990
risk_code: 20/21/22-36/37/38-22-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn,T
hazard_note: Irritant
safety_code: 26-36/37/39-45-24/25
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H332-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN-Demethylricinine is a demethylated metabolite of Ricinine (R495550), an alkaloid extract from the castor-oil plant (Ricinus communalis). N-Demethylricinine is an impurity in the production of Gime racil.

UsesUsed as a intermediate for gimeracil and pharmaceutical application.