[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(2H3)methylazanium (2Z)-3-carboxyprop-2-enoate

• ChemBase ID: 164695
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)CC[NH+](C)C.C(=C\C(=O)O)\C(=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccn1)CC[NH+](C)C.[O-]C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: DBAKFASWICGISY-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(^2H₃)methylazanium (2Z)-3-carboxyprop-2-enoate
• IUPAC Traditional name: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]bis(^2H₃)methylazanium hydrogen maleate
• Synonyms: 2-[p-Chloro-α-(2-dimethyl-aminoethyl)benzyl]pyridine-d6 Maleate Salt; 1-(p-Chlorophenyl)-1-(2-pyridil)-3-dimethylaminopropane-d6 Maleate Salt; Allergisan-d6; Piriton-d6; Teldrin-d6; Chlorpheniramine-d6 Maleate Salt

Database IDs

• CAS Number: 1219806-45-7
• PubChem SID: 162258830
• PubChem CID: 45038671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20455076
• LogD (pH = 7.4): 1.5225012
• Log P: 3.584951
• Molar Refractivity: 91.8672 cm^3
• Polarizability: 31.48221 Å^3
• Polar Surface Area: 17.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C424303

Antihistaminic.

REFERENCES

• Roth, F.E., et al.: J. Pharmacol. Exp. Ther., 124, 347 (1958)
• Smith, R.B., et al.: Toxicol. Appl. Pharmacol., 28, 240 (1958)
• Eckhart, C.G., et al.: Anal. Profiles Drug Subs., 7, 43 (1978)