2-(chloromethyl)-4-methoxypyridine hydrochloride

• ChemBase ID: 271231
• Molecular Formular: C7H9Cl2NO
• Molecular Mass: 194.05846
• Monoisotopic Mass: 193.00611927
• SMILES: n1c(cc(cc1)OC)CCl.Cl
• Canonical SMILES: COc1ccnc(c1)CCl.Cl
• InChI: InChI=1S/C7H8ClNO.ClH/c1-10-7-2-3-9-6(4-7)5-8;/h2-4H,5H2,1H3;1H
• InChIKey: PBDFBZPTRXMFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxypyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxypyridine hydrochloride
• Synonyms: 2-(chloromethyl)-4-methoxypyridine hydrochloride

Database IDs

• MDL Number: MFCD08234866
• PubChem SID: 164327141
• PubChem CID: 13923368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95818925
• LogD (pH = 7.4): 1.2607801
• Log P: 1.2666161
• Molar Refractivity: 39.709 cm^3
• Polarizability: 15.623847 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%