2-chloro(2,3,4,5,6-13C5)pyridine

• ChemBase ID: 164580
• Molecular Formular: C5H4ClN
• Molecular Mass: 118.50823419
• Monoisotopic Mass: 118.020001
• SMILES: [13cH]1[13cH]n[13c]([13cH][13cH]1)Cl
• Canonical SMILES: Cl[13c]1[13cH][13cH][13cH][13cH]n1
• InChI: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H/i1+1,2+1,3+1,4+1,5+1
• InChIKey: OKDGRDCXVWSXDC-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(2,3,4,5,6-^1^3C₅)pyridine
• IUPAC Traditional name: 2-chloro(2,3,4,5,6-^1^3C₅)pyridine
• Synonyms: o-Chloropyridine-13C5; α-Chloropyridine-13C5; NSC 4649-13C5; 2-Chloropyridine-13C5

Database IDs

• CAS Number: 1329835-57-5
• PubChem SID: 162258715
• PubChem CID: 71314808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5797772
• LogD (pH = 7.4): 1.579795
• Log P: 1.5797952
• Molar Refractivity: 29.7672 cm^3
• Polarizability: 11.361662 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C380608

Labelled 2-Chloropyridine (C380605). (2-CPY) has been identified as a trace organic chemical in process streams, wastewater and even drinking water. Furthermore, it appears to be formed as a secondary pollutant during the decomposition of specific insect

REFERENCES

• Demsia, G., et al.: Mutat. Res., 634, 32 (2007)
• Stapleton, D., et al.: Water Res., 43, 3964 (2007)