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

• ChemBase ID: 128664
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: n1cccc(c1)[C@H]1NCCC1
• Canonical SMILES: C1CN[C@@H](C1)c1cccnc1
• InChI: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1
• InChIKey: MYKUKUCHPMASKF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: nornicotine
• Synonyms: Demethylnicotine; Nornicotine; (S)-3-(Pyrrolidin-2-yl)pyridine

Database IDs

• CAS Number: 494-97-3
• PubChem SID: 162222971
• PubChem CID: 91462
• Chemspider ID: 82588
• Wikipedia Title: Nornicotine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4496567
• LogD (pH = 7.4): -1.8956487
• Log P: 0.7794868
• Molar Refractivity: 44.3603 cm^3
• Polarizability: 17.60328 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%