2-(chloromethyl)-5-methoxypyridine hydrochloride

• ChemBase ID: 238081
• Molecular Formular: C7H9Cl2NO
• Molecular Mass: 194.05846
• Monoisotopic Mass: 193.00611927
• SMILES: n1c(ccc(c1)OC)CCl.Cl
• Canonical SMILES: COc1ccc(nc1)CCl.Cl
• InChI: InChI=1S/C7H8ClNO.ClH/c1-10-7-3-2-6(4-8)9-5-7;/h2-3,5H,4H2,1H3;1H
• InChIKey: YUDJKOOHTJPAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11109567
• PubChem SID: 164293991
• PubChem CID: 14517154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2580904
• LogD (pH = 7.4): 1.2665076
• Log P: 1.2666161
• Molar Refractivity: 39.709 cm^3
• Polarizability: 15.62706 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%; 97%