2-(chloromethyl)-3,5-dimethylpyridine hydrochloride

• ChemBase ID: 164446
• Molecular Formular: C8H11Cl2N
• Molecular Mass: 192.08564
• Monoisotopic Mass: 191.02685472
• SMILES: c1(cnc(c(c1)C)CCl)C.Cl
• Canonical SMILES: ClCc1ncc(cc1C)C.Cl
• InChI: InChI=1S/C8H10ClN.ClH/c1-6-3-7(2)8(4-9)10-5-6;/h3,5H,4H2,1-2H3;1H
• InChIKey: KTCKCIHKYBTWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,5-dimethylpyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-3,5-dimethylpyridine hydrochloride
• Synonyms: 2-(Chloromethyl)-3,5-dimethylpyridine Hydrochloride

Database IDs

• CAS Number: 73590-93-9
• PubChem SID: 162258581
• PubChem CID: 21273334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.288802
• LogD (pH = 7.4): 2.4486182
• Log P: 2.4511302
• Molar Refractivity: 43.3282 cm^3
• Polarizability: 16.6129 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Beige Color

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - C369410

Intermediate in the preparation of Omeprazole metabolites