[2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride

• ChemBase ID: 72813
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: c1cc(ccc1)C(c1ccccc1)OCCN(C)C.Cl
• Canonical SMILES: CN(CCOC(c1ccccc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H
• InChIKey: PCHPORCSPXIHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride
• IUPAC Traditional name: diphenhydramine hydrochloride
• Synonyms: Benadryl; Dimedrol; Daedalon; Diphenhydramine hcl; [2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride; Diphenhydramine hydrochloride; N-[2-Diphenylmethoxyethyl]-N,N-dimethylamine; DIPHENHYDRAMINE HYDROCHLORIDE; 2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride; N-(2-Diphenylmethoxyethyl)-N,N-dimethylamine hydrochloride; 2-二苯甲氧基-N,N-二甲基乙胺 盐酸盐; N,N-二甲基-2-(二苯甲氧基)乙胺 盐酸盐; 苯海拉明 盐酸盐

Database IDs

• CAS Number: 147-24-0
• EC Number: 205-687-2
• MDL Number: MFCD00012479
• PubChem SID: 24277771; 24894161; 162037734
• PubChem CID: 8980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52368176
• LogD (pH = 7.4): 2.174247
• Log P: 3.6519072
• Molar Refractivity: 79.927 cm^3
• Polarizability: 31.40543 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Melting Point: 166-170
• Hydrophobicity(logP): 3.541

Safety Information

• Storage Condition: -20°C; Room Temperature (15-30°C)
• RTECS: KR7000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... HRH1(3269)

Product Information

• Purity: ≥98% (TLC); 95%
• Grade: analytical standard
• Salt Data: HCL
• Packaging: vial of 250 mg
• Suitability: suitable for 1694 per US EPA
• Pharmacopeia Traceability: traceable to PhEur D2000000; traceable to USP 1218005
• Empirical Formula (Hill Notation): C17H21NO · HCl

DETAILS

MP Biomedicals - 02190044

Hydrochloride
Crystalline
Histamine H₁ receptor antagonist.

Selleck Chemicals - S1866

Research Area: Immunology
Biological Activity:
Diphenhydramine HCl (Benadryl), a histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects. Diphenhydramine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. [1]

Sigma Aldrich - D7774

包装
Supplied in amber screw-cap vials

Sigma Aldrich - D3630

Biochem/physiol Actions
H1 histamine receptor antagonist

REFERENCES

• http://www.drugbank.ca/drugs/DB01075