3-(chloromethyl)-2-methylpyridine hydrochloride

• ChemBase ID: 102038
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: c1cnc(c(c1)CCl)C.Cl
• Canonical SMILES: ClCc1cccnc1C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6-7(5-8)3-2-4-9-6;/h2-4H,5H2,1H3;1H
• InChIKey: IVKFTPSEDAPSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2-methylpyridine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-2-methylpyridine hydrochloride
• Synonyms: 3-(Chloromethyl)-2-methylpyridine hydrochloride

Database IDs

• CAS Number: 58539-77-8
• MDL Number: MFCD09753485
• PubChem SID: 162088360
• PubChem CID: 12243712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1517348
• LogD (pH = 7.4): 1.4679601
• Log P: 1.4741857
• Molar Refractivity: 38.3595 cm^3
• Polarizability: 14.848539 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%