2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine

• ChemBase ID: 121843
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(c(cnc1CCl)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CCl
• InChI: InChI=1S/C9H12ClNO/c1-6-5-11-8(4-10)7(2)9(6)12-3/h5H,4H2,1-3H3
• InChIKey: SRKVJDYNPSMHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine
• Synonyms: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine

Database IDs

• CAS Number: 84006-10-0
• MDL Number: MFCD03265239
• PubChem SID: 162216196
• PubChem CID: 819992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3426785
• LogD (pH = 7.4): 2.236542
• Log P: 2.293459
• Molar Refractivity: 49.7914 cm^3
• Polarizability: 19.144737 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%