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

• ChemBase ID: 19318
• Molecular Formular: C10H15ClN2
• Molecular Mass: 198.6925
• Monoisotopic Mass: 198.09237617
• SMILES: N1[C@H](c2cnccc2)CCCC1.Cl
• Canonical SMILES: C1CC[C@H](NC1)c1cccnc1.Cl
• InChI: InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1
• InChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-piperidin-2-yl]pyridine hydrochloride
• IUPAC Traditional name: (-)-anabasine hydrochloride
• Synonyms: (S)-1,2,3,4,5,6-Hexahydro-[2,3']bipyridinyl hydrochloride

Database IDs

• MDL Number: MFCD01691578
• PubChem SID: 160982625
• PubChem CID: 3041330

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false