1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 130729
• Molecular Formular: C20H25Cl2NO
• Molecular Mass: 366.3246
• Monoisotopic Mass: 365.13131979
• SMILES: c1ccc(cc1)C(c1ccc(cc1)Cl)OCCN1CCCCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C20H24ClNO.ClH/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;/h1,3-4,7-12,20H,2,5-6,13-16H2;1H
• InChIKey: UNPLRYRWJLTVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: cloperastine hydrochloride; 1-{2-[(4-chlorophenyl)(phenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: Cloperastine hydrochloride; Hustazol; Nitossil; Seki; Sekin; Sekison; 氯哌斯丁; 咳平 盐酸盐

Database IDs

• CAS Number: 14984-68-0
• EC Number: 239-067-8
• MDL Number: MFCD00079012
• PubChem SID: 162225007; 24892462
• PubChem CID: 161104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0060399
• LogD (pH = 7.4): 3.6740062
• Log P: 5.106318
• Molar Refractivity: 96.8738 cm^3
• Polarizability: 38.01086 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TM6491500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Mechanism of Action: Antihistamine

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: HCl
• Application(s): Antitussive, cough suppressant

REFERENCES

• Arnold, H. et al., Arzneim.-Forsch., 1954, 4, 189, (synth, pharmacol)
• U.K. Pat., 1970, Yoshitomi, 1 179 945; CA, 72, 132549g, (synth)
• Canti, G. et al., Boll. Chim. Farm., 1983, 122, 384, (tox, pharmacol)
• Eur. Pat., 1990, Magis Farmaceutici, 385 491; CA, 114, 101746a, (resoln)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 745
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, CMX800