4-methoxy-1-(2H3)methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 136428
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: Cn1ccc(c(c1=O)C#N)OC
• Canonical SMILES: N#Cc1c(OC)ccn(c1=O)C
• InChI: InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
• InChIKey: PETSAYFQSGAEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-(^2H₃)methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-methoxy-1-(^2H₃)methyl-2-oxopyridine-3-carbonitrile
• Synonyms: Ricinine-(methyl-d3); 1,2-Dihydro-4-methoxy-1-(methyl-d3)-2-oxo-3-pyridinecarbonitrile; 1,2-Dihydro-4-methoxy-1-(methyl-d3)2-oxonicotinonitrile; Recinine-d3; NSC 409913-d3; NSC 642604-d3; Ricinin-d3; Ricinine-d3

Database IDs

• CAS Number: 1313734-77-8
• MDL Number: MFCD19687033
• PubChem SID: 162230698
• PubChem CID: 71309804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2337896
• LogD (pH = 7.4): -0.2337896
• Log P: -0.2337896
• Molar Refractivity: 44.6391 cm^3
• Polarizability: 16.039297 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 167.12 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H5N2O2

DETAILS

Sigma Aldrich - 751073

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - R495552

Labelled Ricinine. An alkaloid extract from the seeds of the castor-oil plant (Ricinus communalis). Ricinine is a central nervous system stimulant that could potentially be a cognition-enhancing agent used for the treatment of human amnesias. Ricinine als

REFERENCES

• Feraz, A.C. et al.: Pharmacol. Biochem. Behav., 63, 367 (1999)
• Zhao, Z. et al.: Zhong. Niang., 6, 13 (1999)