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CAS No.: | 1699-56-5 |
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Name: | 3,4-Dibenzyloxyphenethylamine hydrochloride |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C22H23NO2.HCl |
Molecular Weight: | 369.891 |
Synonyms: | Benzeneethanamine,3,4-bis(phenylmethoxy)-, hydrochloride (9CI);Phenethylamine, 3,4-bis(benzyloxy)-,hydrochloride (7CI);2-(3,4-Dibenzyloxy)phenethylamine hydrochloride;2-[3,4-Bis(benzyloxy)phenyl]ethylamine hydrochloride;3,4-Dibenzyloxyphenethylamine hydrochloride;Dibenzyldopamine hydrochloride;O,O'-Dibenzyldopamine hydrochloride; |
EINECS: | 216-924-4 |
Density: | 1.128g/cm3 |
Melting Point: | 131-133 °C(lit.) |
Boiling Point: | 493.4 °C at 760 mmHg |
Flash Point: | 279.8 °C |
Appearance: | beige powder |
Hazard Symbols: | Xn,N |
Risk Codes: | 22-37/38-41-50/53 |
Safety: | 24/25 |
PSA: | 44.48000 |
LogP: | 5.84810 |
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The 3,4-Dibenzyloxyphenethylamine hydrochloride, with the CAS registry number 1699-56-5 and EINECS registry number 216-924-4, has the systematic name of 2-[3,4-bis(benzyloxy)phenyl]ethanamine hydrochloride. It is a kind of beige powder, and belongs to the following product categories: Amine Salts; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C22H23NO2.HCl. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 3,4-Dibenzyloxyphenethylamine hydrochloride are as followings: (1)ACD/LogP: 4.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 8.74; (7)ACD/KOC (pH 5.5): 5.76; (8)ACD/KOC (pH 7.4): 37.59; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 21.7 Å2; (13)Flash Point: 279.8 °C; (14)Enthalpy of Vaporization: 76.05 kJ/mol; (15)Boiling Point: 493.4 °C at 760 mmHg; (16)Vapour Pressure: 7.05E-10 mmHg at 25°C.
Preparation of 3,4-Dibenzyloxyphenethylamine hydrochloride: This chemical can be prepared by 3,4-Dibenzyloxy-w-nitro-styrol. The reaction will need reagent lithium aluminium hydride, and menstruum tetrahydrofuran. The reaction time is 1.25 hours with heating, and the yield is about 70%.
Uses of 3,4-Dibenzyloxyphenethylamine hydrochloride: It can react with isonicotinoyl chloride to produce N-isonicotinoyl-3,4-(dibenzyloxy)phenethylamine. This reaction will need reagent Et3N, and the menstruum dioxane. The reaction time is 10 hours with ambient temperature.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O(c2cc(ccc2OCc1ccccc1)CCN)Cc3ccccc3
(2)InChI: InChI=1/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H
(3)InChIKey: KXIZXPRLNNDQKS-UHFFFAOYAS