{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(2H3)methylamine

• ChemBase ID: 163626
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c1c(ccc(c1)C(c1ccccn1)OCCN(C)C)Cl
• Canonical SMILES: CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
• InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(^2H₃)methylamine
• IUPAC Traditional name: {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}bis(^2H₃)methylamine
• Synonyms: 2-[(4-Clorophenyl)-2-pyridinylmethoxy]-N,N-dimethyl-d6-ethanamine Maleate Salt; Allergefon-d6; Clistin-d6; Ciberon-d6; Lergefin-d6; Carbinoxamine-d6 Maleate Salt

Database IDs

• PubChem SID: 162257761
• PubChem CID: 45038550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14102614
• LogD (pH = 7.4): 1.7942975
• Log P: 3.2719407
• Molar Refractivity: 82.1278 cm^3
• Polarizability: 32.299973 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; Methanol
• Apperance: Off-White Solid
• Melting Point: 116-118°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175922

Analgesic and anti-inflammatory compound.

REFERENCES

• Cochin, J., et al.: J. Pharmacol. Exp. Ther., 139, 160 (1963)