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CAS No.: | 122-75-8 |
---|---|
Name: | N,N'-Dibenzyl ethylenediamine diacetate |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C16H20N2.2(C2H4O2) |
Molecular Weight: | 360.453 |
Synonyms: | 1,2-Di(benzylamino)ethane diacetate;DBED diacetate;NSC 33274;Benzathine diacetate; |
EINECS: | 204-572-4 |
Density: | 1.028 g/cm3 |
Melting Point: | 117-118 °C |
Boiling Point: | 373.8 °C at 760 mmHg |
Flash Point: | 220.5 °C |
Solubility: | Soluble in water |
Appearance: | white crystalline powder |
Risk Codes: | 22-43 |
Safety: | 36/37 |
PSA: | 98.66000 |
LogP: | 3.52960 |
acetic acid
N,N'-Dibenzylethylenediamine
N,N'-dibenzylethylenediamine diacetate
Conditions | Yield |
---|---|
In ethyl acetate at 5 - 60℃; for 1h; | 96.91% |
N,N'-dibenzylethylenediamine diacetate
N,N'-dibenzylethylenediamine diacetate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water / 5 h / 1.5 - 76 °C 2: sodium hydroxide / water / 20 °C 3: ethyl acetate / 1 h / 5 - 60 °C View Scheme |
N,N'-dibenzylethylenediamine diacetate
(1S,4S)-1-<3-(benzoylthio)-2-methyl-1-oxopropyl>-4-(phenylthio)-L-proline potassium salt
Conditions | Yield |
---|---|
In ethanol at 30℃; for 0.25h; | 100% |
formaldehyd
2-nitro-1-ethanol
N,N'-dibenzylethylenediamine diacetate
1,4-dibenzyl-6-hydroxymethyl-6-nitroperhydro-1,4-diazepine
Conditions | Yield |
---|---|
In ethanol; toluene for 6h; Mannich reaction; Reflux; | 99.5% |
2,3-dibromopropionitrile
N,N'-dibenzylethylenediamine diacetate
1,4-dibenzyl-2-carbonitrilepiperazine
Conditions | Yield |
---|---|
With triethylamine In benzene for 3h; Cyclization; Heating; | 98.2% |
N,N'-dibenzylethylenediamine diacetate
Conditions | Yield |
---|---|
Stage #1: 7-α-methoxy-7-[(2-thienyl)acetamido]-4-cephalosporanic acid cyclohexylamine With sodium hydroxide In methanol; water pH=10; Stage #2: N,N'-dibenzylethylenediamine diacetate In ethyl acetate at 25℃; | 96% |
Stage #1: 7-α-methoxy-7-[(2-thienyl)acetamido]-4-cephalosporanic acid cyclohexylamine With sodium hydroxide In methanol; water at -25℃; for 1h; Stage #2: N,N'-dibenzylethylenediamine diacetate In water; ethyl acetate at 30 - 35℃; for 1.5h; Temperature; Solvent; |
formaldehyd
N,N'-dibenzylethylenediamine diacetate
6-(2-t-butoxycarbonyl-ethyl)-6-nitro-1,4-dibenzylperhydro-1,4-diazepine
Conditions | Yield |
---|---|
Stage #1: N,N'-dibenzylethylenediamine diacetate; 4-nitrobutanoic acid t-butyl ester In ethanol at 60℃; Stage #2: formaldehyd In ethanol at 20 - 60℃; for 19h; | 86% |
formaldehyd
Methyl 11-nitroundecanoate
N,N'-dibenzylethylenediamine diacetate
Conditions | Yield |
---|---|
Stage #1: Methyl 11-nitroundecanoate; N,N'-dibenzylethylenediamine diacetate In ethanol; toluene Reflux; Stage #2: formaldehyd In ethanol; toluene for 5h; Heating; | 85% |
formaldehyd
(1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester
N,N'-dibenzylethylenediamine diacetate
6-[(1R,4R)-4-(methoxycarbonyl)cyclohexane-1-yl]-6-nitro-1,4-bis(phenylmethyl)-tetrahydro-1H-1,4-diazepine
Conditions | Yield |
---|---|
Stage #1: formaldehyd; N,N'-dibenzylethylenediamine diacetate In ethanol at 60 - 80℃; for 1.5h; Stage #2: (1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester In ethanol at 80℃; for 6h; | 76% |
Stage #1: formaldehyd; N,N'-dibenzylethylenediamine diacetate In ethanol at 60 - 80℃; for 1.5h; Stage #2: (1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester In ethanol at 80℃; for 6h; | 76% |
6-[bis[2-[(1,1-dimethyl)ethoxy]-2-oxoethyl]amino]-6-[5-[(2,5-dioxo-1-pyrrolidinyl)oxy]-5-oxopent-1-yl]-tetrahydro-1H-1,4-diazepine-1,4(5H)-diacetic acid bis [(1,1-dimethyl)ethyl] ester
N,N'-dibenzylethylenediamine diacetate
Conditions | Yield |
---|---|
Stage #1: N,N'-dibenzylethylenediamine diacetate In ethanol at 60℃; Stage #2: 6-[bis[2-[(1,1-dimethyl)ethoxy]-2-oxoethyl]amino]-6-[5-[(2,5-dioxo-1-pyrrolidinyl)oxy]-5-oxopent-1-yl]-tetrahydro-1H-1,4-diazepine-1,4(5H)-diacetic acid bis [(1,1-dimethyl)ethyl] ester In ethanol at 80℃; Stage #3: (1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester In ethanol | 76% |
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The N,N'-Dibenzyl ethylenediamine diacetate is an organic compound with the formula C16H20N2.2(C2H4O2). The IUPAC name of this chemical is acetic acid; N,N'-dibenzylethane-1,2-diamine. With the CAS registry number 122-75-8, it is also named as 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate. The product's classification code is Drug / Therapeutic Agent. Besides, it used as a intermediate of drug penicillin.
Physical properties about N,N'-Dibenzyl ethylenediamine diacetate are: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): -0.52; (3)ACD/LogD (pH 7.4): 1.11; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.55; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 15.17; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 6.48 Å2; (12)Flash Point: 220.5 °C; (13)Enthalpy of Vaporization: 62.11 kJ/mol; (14)Boiling Point: 373.8 °C at 760 mmHg; (15)Vapour Pressure: 8.76E-06 mmHg at 25°C.
Uses of N,N'-Dibenzyl ethylenediamine diacetate: it can be used to produce 1,4-dibenzyl-2-piperazinecarbonitrile by heating. This reaction is a kind of Cyclization. It will need reagent Et3N and solvent benzene with reaction time of 3 hours. The yield is about 98.2%.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. Besides, this chemical may cause sensitisation by skin contact. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C.O=C(O)C.N(CCNCc1ccccc1)Cc2ccccc2
(2)InChI: InChI=1/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)
(3)InChIKey: MTRNNCLQPVCDLF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)
(5)Std. InChIKey: MTRNNCLQPVCDLF-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intramuscular | 138mg/kg (138mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Antibiotics and Chemotherapy Vol. 4, Pg. 633, 1954. |