2-methylprop-2-ene(15N)nitrile

• ChemBase ID: 172587
• Molecular Formular: C4H5N
• Molecular Mass: 68.0826089
• Monoisotopic Mass: 68.03923406
• SMILES: C(=C)(C)C#[15N]
• Canonical SMILES: CC(=C)C#[15N]
• InChI: InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3/i5+1
• InChIKey: GYCMBHHDWRMZGG-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylprop-2-ene(^1^5N)nitrile
• IUPAC Traditional name: 2-methylprop-2-ene(^1^5N)nitrile
• Synonyms: 2-Methyl-2-propenenitrile-15N; 1-Methylethenyl Cyanide-15N; 2-(Cyano-15N) -1-propene; 2-Cyanopropene-15N; 2-Methylacrylonitrile-15N; 2-Methylpropenenitrile-15N; Isobutenenitrile-15N; Isopropene Cyanide-15N; Isopropenylnitrile-15N; Methacrylnitrile-15N; Methylacrylonitrile-15N; NSC 24145-15N; α-Methacrylonitrile-15N; α-Methylacrylonitrile-15N; Methacrylonitrile-15N

Database IDs

• CAS Number: 204523-22-8
• PubChem SID: 164228497
• PubChem CID: 71749928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1531134
• LogD (pH = 7.4): 1.1531134
• Log P: 1.1531134
• Molar Refractivity: 20.6278 cm^3
• Polarizability: 7.6987753 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226017

Labelled Methacrylonitrile (M226015). This study reports the toxicity and metabolism of Methacrylonitrile (MeAN) in normal male Sprague-Dawley rats and those pre-treated with caffeine, alcohol or both. These results suggest that caffeine inhibited and alc

REFERENCES

• Ahmed, A., et al.: Toxicol Lett., 12, 157 (1982)
• El Hadri, L., et al.: Toxicol. Appl. Pharmacol., 205, 116 (1982)
• Farooqui, M., et al.: J. Biochem. Toxicol., 5, 109 (1982)
• Farooqui, M., et al.: Drug Metab. Dispos., 2, 156 (1982)