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

• ChemBase ID: 34732
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(c(cnc1CCl)C)OC)C.Cl
• Canonical SMILES: COc1c(C)cnc(c1C)CCl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;/h5H,4H2,1-3H3;1H
• InChIKey: LCJDHJOUOJSJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride
• Synonyms: 2-(Chloromethyl)-4-methoxy-3,5-dimethyl-pyridine Hydrochloride; 2-(Chloromethyl)-3,5-dimethyl-4-methoxypyridine Hydrochloride; 2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine hydrochloride; 2-Chloromethyl-4-methoxy-3,5-dimethylpyridine hydrochloride; 2-氯甲基-4-甲氧基-3,5-二甲基吡啶 盐酸盐

Database IDs

• CAS Number: 84006-10-0; 86604-75-3
• MDL Number: MFCD00277472
• PubChem SID: 24877560; 160998039
• PubChem CID: 11694258

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

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 128-131 °C(lit.); 129-132°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H12ClNO · HCl

DETAILS

Sigma Aldrich - 535508

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C369240

Intermediate in the production of the antiulcer agent Omeprazole

REFERENCES

• Roma, G., et al.: J. Med. Chem., 50, 2886 (2007)
• Hoffmann, S., et al.: Toxicol. Lett., 180, 9 (2007)