5-chloro-2-(chloromethyl)-4-methoxypyridine hydrochloride

• ChemBase ID: 242374
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: c1(c(cnc(c1)CCl)Cl)OC.Cl
• Canonical SMILES: COc1cc(CCl)ncc1Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c1-11-7-2-5(3-8)10-4-6(7)9;/h2,4H,3H2,1H3;1H
• InChIKey: NNDAYCLMPFWHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)-4-methoxypyridine hydrochloride
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)-4-methoxypyridine hydrochloride
• Synonyms: 5-chloro-2-(chloromethyl)-4-methoxypyridine hydrochloride

Database IDs

• MDL Number: MFCD22566038
• PubChem SID: 164298284
• PubChem CID: 21613175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8602595
• LogD (pH = 7.4): 1.8705281
• Log P: 1.8706608
• Molar Refractivity: 44.5138 cm^3
• Polarizability: 17.590874 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%