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N,N'-Dibenzyl ethylenediamine diacetate
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Name

N,N'-Dibenzyl ethylenediamine diacetate

 EINECS 204-572-4
CAS No. 122-75-8 Density 1.028 g/cm3
PSA 98.66000 LogP 3.52960
Solubility Soluble in water Melting Point 117-118 °C
Formula C16H20N2.2(C2H4O2) Boiling Point 373.8 °C at 760 mmHg
Molecular Weight 360.453 Flash Point 220.5 °C
Transport Information N/A Appearance white crystalline powder
Safety 36/37 Risk Codes 22-43
Molecular Structure Molecular Structure of 122-75-8 (N,N'-Dibenzyl ethylenediamine diacetate) Hazard Symbols N/A
Synonyms

1,2-Di(benzylamino)ethane diacetate;DBED diacetate;NSC 33274;Benzathine diacetate;

Article Data 1

N,N'-Dibenzyl ethylenediamine diacetate Synthetic route

64-19-7

acetic acid

140-28-3

N,N'-Dibenzylethylenediamine

122-75-8

N,N'-dibenzylethylenediamine diacetate

Conditions
ConditionsYield
In ethyl acetate at 5 - 60℃; for 1h;96.91%
10507-26-3

N,N'-dibenzylethylenediamine diacetate

122-75-8

N,N'-dibenzylethylenediamine diacetate

Conditions
ConditionsYield
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
122-75-8

N,N'-dibenzylethylenediamine diacetate

81938-42-3

(1S,4S)-1-<3-(benzoylthio)-2-methyl-1-oxopropyl>-4-(phenylthio)-L-proline potassium salt

zofenopril, Ν,Ν'-dibenzylethylenediamine salt

Conditions
ConditionsYield
In ethanol at 30℃; for 0.25h;100%
50-00-0

formaldehyd

625-48-9

2-nitro-1-ethanol

122-75-8

N,N'-dibenzylethylenediamine diacetate

1173766-86-3

1,4-dibenzyl-6-hydroxymethyl-6-nitroperhydro-1,4-diazepine

Conditions
ConditionsYield
In ethanol; toluene for 6h; Mannich reaction; Reflux;99.5%
4554-16-9

2,3-dibromopropionitrile

122-75-8

N,N'-dibenzylethylenediamine diacetate

170701-81-2

1,4-dibenzyl-2-carbonitrilepiperazine

Conditions
ConditionsYield
With triethylamine In benzene for 3h; Cyclization; Heating;98.2%

7-α-methoxy-7-[(2-thienyl)acetamido]-4-cephalosporanic acid cyclohexylamine

122-75-8

N,N'-dibenzylethylenediamine diacetate

3-hydroxymethyl-7α-[(2-thienyl)acetamido]-4-cephalosporanic acid benzathine salt

Conditions
ConditionsYield
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;
50-00-0

formaldehyd

122-75-8

N,N'-dibenzylethylenediamine diacetate

873200-26-1

6-(2-t-butoxycarbonyl-ethyl)-6-nitro-1,4-dibenzylperhydro-1,4-diazepine

Conditions
ConditionsYield
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%
50-00-0

formaldehyd

128224-90-8

Methyl 11-nitroundecanoate

122-75-8

N,N'-dibenzylethylenediamine diacetate

C30H43N3O4

Conditions
ConditionsYield
Stage #1: Methyl 11-nitroundecanoate; N,N'-dibenzylethylenediamine diacetate In ethanol; toluene Reflux;
Stage #2: formaldehyd In ethanol; toluene for 5h; Heating;		85%
50-00-0

formaldehyd

1456626-16-6

(1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester

122-75-8

N,N'-dibenzylethylenediamine diacetate

1456626-17-7

6-[(1R,4R)-4-(methoxycarbonyl)cyclohexane-1-yl]-6-nitro-1,4-bis(phenylmethyl)-tetrahydro-1H-1,4-diazepine

Conditions
ConditionsYield
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%
1456625-91-4

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

(1R,4R)-4-(nitromethyl)cyclohexanecarboxylic acid methyl ester

122-75-8

N,N'-dibenzylethylenediamine diacetate

6-[(1R,4R)-4-(methoxycarbonyl)cyclohexane-1-yl]-6-nitro-1,4-bis(phenylmethyl)-tetrahydro-1H-1,4-diazepine

Conditions
ConditionsYield
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%

N,N'-Dibenzyl ethylenediamine diacetate Consensus Reports

Reported in EPA TSCA Inventory.

N,N'-Dibenzyl ethylenediamine diacetate Specification

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.

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