2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

• ChemBase ID: 164464
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: c1c(ncc(c1)[C@@H]1CCCN1C)Cl
• Canonical SMILES: CN1CCC[C@H]1c1ccc(nc1)Cl
• InChI: InChI=1S/C10H13ClN2/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1
• InChIKey: SVVOLGNZRGLPIU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• Synonyms: 2-Chloro-5-(1-methyl-2-pyrrolidinyl)-pyridine; 6-Chloro-nicotine; (S)-6-Chloronicotine

Database IDs

• CAS Number: 112091-17-5
• PubChem SID: 162258599
• PubChem CID: 10631771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22410141
• LogD (pH = 7.4): 1.4897118
• Log P: 1.9867566
• Molar Refractivity: 55.5211 cm^3
• Polarizability: 21.355513 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C369575

(S)-(-)-Nicotine (N412450) derivative.