5-(chloromethyl)-2-methoxypyridine hydrochloride

• ChemBase ID: 292339
• Molecular Formular: C7H9Cl2NO
• Molecular Mass: 194.05846
• Monoisotopic Mass: 193.00611927
• SMILES: Cl.COc1ncc(CCl)cc1
• Canonical SMILES: ClCc1ccc(nc1)OC.Cl
• InChI: InChI=1S/C7H8ClNO.ClH/c1-10-7-3-2-6(4-8)5-9-7;/h2-3,5H,4H2,1H3;1H
• InChIKey: LKRVUMSODLOUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methoxypyridine hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-2-methoxypyridine hydrochloride
• Synonyms: 5-(Chloromethyl)-2-methoxypyridine hydrochloride

Database IDs

• CAS Number: 120276-36-0
• PubChem SID: 180677870
• PubChem CID: 53438957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7790407
• LogD (pH = 7.4): 1.7795947
• Log P: 1.7796017
• Molar Refractivity: 40.5447 cm^3
• Polarizability: 15.628563 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%