2-(chloromethyl)-3,4-dimethoxypyridine

• ChemBase ID: 121842
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1(c(nccc1OC)CCl)OC
• Canonical SMILES: COc1c(OC)ccnc1CCl
• InChI: InChI=1S/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3
• InChIKey: ZWFCXDBCXGDDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,4-dimethoxypyridine
• IUPAC Traditional name: 2-(chloromethyl)-3,4-dimethoxypyridine
• Synonyms: 2-(chloromethyl)-3,4-dimethoxypyridine

Database IDs

• CAS Number: 169905-10-6
• PubChem SID: 162216195
• PubChem CID: 5079722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89094085
• LogD (pH = 7.4): 1.1053092
• Log P: 1.1089449
• Molar Refractivity: 46.1722 cm^3
• Polarizability: 18.174417 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%