3-[(2S)-piperidin-2-yl]pyridine

• ChemBase ID: 160604
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1ccncc1[C@H]1NCCCC1
• Canonical SMILES: C1CC[C@H](NC1)c1cccnc1
• InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1
• InChIKey: MTXSIJUGVMTTMU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-piperidin-2-yl]pyridine
• IUPAC Traditional name: (-)-anabasine
• Synonyms: 3-(2S)-2-Piperidinyl-pyridine; (-)-Anabasine; (S)-(-)-Anabasine; Anabasin; Neonicotine; Neonikotin; (S)-Anabasine

Database IDs

• CAS Number: 494-52-0
• PubChem SID: 162254739
• PubChem CID: 205586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9107507
• LogD (pH = 7.4): -0.6504358
• Log P: 1.2240554
• Molar Refractivity: 48.9613 cm^3
• Polarizability: 19.449373 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A637171

Nicotinic receptor agonist.

REFERENCES

• Keeler, R., et al.: Clin. Toxicol., 12, 49 (1978)
• Aceto, M., et al.: J. Med. Chem., 22, 17 (1978)
• Brand, J., et al.: J. Chem. Ecol., 19, 1315 (1978)