4-chloro-2-(chloromethyl)-3-methoxypyridine hydrochloride

• ChemBase ID: 92998
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: n1c(c(c(cc1)Cl)OC)CCl.Cl
• Canonical SMILES: COc1c(CCl)nccc1Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c1-11-7-5(9)2-3-10-6(7)4-8;/h2-3H,4H2,1H3;1H
• InChIKey: YWYOLOVNOGZWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-3-methoxypyridine hydrochloride
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-3-methoxypyridine hydrochloride
• Synonyms: 4-Chloro-2-chloromethyl-3-methoxypyridine hydrochloride

Database IDs

• MDL Number: MFCD07369084
• PubChem SID: 162079696
• PubChem CID: 44119804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8692515
• LogD (pH = 7.4): 1.870643
• Log P: 1.8706608
• Molar Refractivity: 44.5138 cm^3
• Polarizability: 17.583515 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant