[(2R,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 160304
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1cncc(c1)[C@H]1[C@@H](CCN1C)CN
• Canonical SMILES: NC[C@@H]1CCN([C@H]1c1cccnc1)C
• InChI: InChI=1S/C11H17N3/c1-14-6-4-9(7-12)11(14)10-3-2-5-13-8-10/h2-3,5,8-9,11H,4,6-7,12H2,1H3/t9-,11+/m0/s1
• InChIKey: IUMCSWXAFXSTAI-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [(2R,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanamine
• Synonyms: (2S,3R)-rel-1-Methyl-2-(3-pyridinyl)-3-pyrrolidinemethanamine; rac-trans 3'-Aminomethyl Nicotine

Database IDs

• CAS Number: 623579-03-3
• PubChem SID: 162254439
• PubChem CID: 16744274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.454268
• LogD (pH = 7.4): -3.1665883
• Log P: 0.025503833
• Molar Refractivity: 57.614 cm^3
• Polarizability: 22.816647 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A616950

A Nicotine (N412420) conjugate for therapy of nicotine addiction.

REFERENCES

• Gastro, A., et al.: Biochem. Arch., 1, 173 (1985)