3,5-bis(chloromethyl)pyridine hydrochloride

• ChemBase ID: 180300
• Molecular Formular: C7H8Cl3N
• Molecular Mass: 212.50412
• Monoisotopic Mass: 210.9722323
• SMILES: n1cc(cc(c1)CCl)CCl.Cl
• Canonical SMILES: ClCc1cncc(c1)CCl.Cl
• InChI: InChI=1S/C7H7Cl2N.ClH/c8-2-6-1-7(3-9)5-10-4-6;/h1,4-5H,2-3H2;1H
• InChIKey: KYWHOZQCDQJDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 3,5-bis(chloromethyl)pyridine hydrochloride
• Synonyms: 3,5-Bis(chloromethyl)pyridine hydrochloride

Database IDs

• PubChem SID: 164236210
• PubChem CID: 45382146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8921775
• LogD (pH = 7.4): 1.9295543
• Log P: 1.9300575
• Molar Refractivity: 43.6349 cm^3
• Polarizability: 16.780363 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true