[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid

• ChemBase ID: 105475
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: CN(C)CCC(c1ccc(Cl)cc1)c1ncccc1.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C.OC(=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)
• InChIKey: DBAKFASWICGISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; chlorpheniramine; butenedioic acid; hayon
• Synonyms: P-CHLORO-(2-DIMETHYLAMINOETHYL)BENZYL)BENZYLPYRIDINE MALEATE; (±)-Chlorpheniramine maleate salt; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine; but-2-enedioic acid; Allerclor; Allergin; Allergisan; Alunex; Antagonate; Carbinoxamide Maleate; Chlormene; dl-2-(p-Chloro-a-2-(Dimethylamino)Ethylbenzyl)pyridine Bimaleate; CHLORPHENIRAMINE MALEATE

Database IDs

• CAS Number: 113-92-8; 7054-11-7
• EC Number: 204-037-5
• MDL Number: MFCD00039125; MFCD00069225
• PubChem SID: 162092131
• PubChem CID: 6433151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20455076
• LogD (pH = 7.4): 1.5225012
• Log P: 3.584951
• Molar Refractivity: 80.8503 cm^3
• Polarizability: 31.551079 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 115°C; 130-135 °C(lit.); 132-134°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: US6475000; US6504000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 25; R:22
• Safety Statements: 36/37/39-45; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 95%
• Pharmacopeia Traceability: traceable to BP 81; traceable to PhEur C1800000; traceable to USP 1123102
• Empirical Formula (Hill Notation): C16H19ClN2 · C4H4O4

DETAILS

MP Biomedicals - 05203819

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02190325

Antihistaminic

Sigma Aldrich - 76456

Biochem/physiol Actions
H1 Histamine receptor antagonist.