3-(1-nitrosopyrrolidin-2-yl)(2H4)pyridine

• ChemBase ID: 175494
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1cncc(c1)C1N(CCC1)N=O
• Canonical SMILES: O=NN1CCCC1c1cccnc1
• InChI: InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
• InChIKey: XKABJYQDMJTNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-nitrosopyrrolidin-2-yl)(^2H₄)pyridine
• IUPAC Traditional name: 3-(1-nitrosopyrrolidin-2-yl)(^2H₄)pyridine
• Synonyms: NNN-D4; (+/-)-5-(1-Nitroso-2-pyrrolidinyl)pyridine-2,3,4,6-d4; rac N'-Nitrosonornicotine-d4

Database IDs

• CAS Number: 66148-19-4
• PubChem SID: 164231404
• PubChem CID: 12147171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94362146
• LogD (pH = 7.4): 1.0100449
• Log P: 1.010979
• Molar Refractivity: 49.7174 cm^3
• Polarizability: 18.562626 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• The Cancer Letter, 12, 4, 4 (1986)