2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

• ChemBase ID: 164354
• Molecular Formular: C10H12ClIN2
• Molecular Mass: 322.57315
• Monoisotopic Mass: 321.97337407
• SMILES: c1c(ncc(c1I)[C@@H]1CCCN1C)Cl
• Canonical SMILES: CN1CCC[C@H]1c1cnc(cc1I)Cl
• InChI: InChI=1S/C10H12ClIN2/c1-14-4-2-3-9(14)7-6-13-10(11)5-8(7)12/h5-6,9H,2-4H2,1H3/t9-/m0/s1
• InChIKey: FFTHKZGCBMLHKE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-chloro-4-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• Synonyms: 2-Chloro-4-iodo-5-[(2S)-1-methyl-2-pyrrolidinyl]-pyridine; (S)-6-Chloro-4-iodonicotine

Database IDs

• CAS Number: 913264-28-5
• PubChem SID: 162258489
• PubChem CID: 16082109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8118187
• LogD (pH = 7.4): 2.8558114
• Log P: 2.915701
• Molar Refractivity: 68.8836 cm^3
• Polarizability: 26.528837 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C367220

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