2-(chloromethyl)-5-ethoxypyridine hydrochloride

• ChemBase ID: 235767
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: n1c(ccc(c1)OCC)CCl.Cl
• Canonical SMILES: CCOc1ccc(nc1)CCl.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-2-11-8-4-3-7(5-9)10-6-8;/h3-4,6H,2,5H2,1H3;1H
• InChIKey: HBJUVVNQGJLIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19689981
• PubChem SID: 164291677
• PubChem CID: 14751741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6150951
• LogD (pH = 7.4): 1.6233181
• Log P: 1.623424
• Molar Refractivity: 44.4576 cm^3
• Polarizability: 17.459877 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%