2-bromo-5-(2H3)methylpyridine

• ChemBase ID: 162986
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(cnc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cn1)C
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
• InChIKey: YWNJQQNBJQUKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(^2H₃)methylpyridine
• IUPAC Traditional name: 2-bromo-5-(^2H₃)methylpyridine
• Synonyms: 2-Bromo-5-(methyl-d3)pyridine; 6-Bromo-3-picoline-d3; 5-(Methyl-d3)-2-bromopyridine; 2-Bromo-5-picoline-d3

Database IDs

• PubChem SID: 162257121
• PubChem CID: 45038455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.243145
• LogD (pH = 7.4): 2.2432678
• Log P: 2.2432694
• Molar Refractivity: 37.4073 cm^3
• Polarizability: 14.137771 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B685572

Labelled 2-Bromo-5-picoline (B685570). Used for preparation of [[(triazolylmethyl)pyridyl]phenyl]tetrazoles and related compounds as cardiovascular agents.

REFERENCES

• Behforouz, M., et al.: J. Med. Chem., 46, 5773 (2003)
• Behforouz, M., et al.: Bioorg. Med. Chem., 15, 495 (2003)