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CAS No.: | 118753-70-1 |
---|---|
Name: | N-Boc-N,N-bis(2-chloroethyl)amine |
Article Data: | 58 |
Molecular Structure: | |
Formula: | C9H17Cl2NO2 |
Molecular Weight: | 242.145 |
Synonyms: | Carbamicacid, bis(2-chloroethyl)-, 1,1-dimethylethyl ester (9CI);Bis(2-chloroethyl)-N-(tert-butoxycarbonyl)amine;Bis(2-chloroethyl)-tert-butoxycarbonylamine;Bis(2-chloroethyl)carbamic acid1,1-dimethylethyl ester;Bis(2-chloroethyl)carbamic acid tert-butyl ester;Bis-(2-chloroethyl)carbamic acid tert-butyl ester;N,N-Bis(2-chloroethyl)carbamicacid tert-butyl ester;N-(tert-Butyloxycarbonyl)-N,N-bis(2-chloroethyl)amine;N-Boc-N,N-bis(2-chloroethyl)amine;N-Bocbis(2-chloroethyl)amine;N-tert-Butoxycarbonyl-N,N-bis(2-chloroethyl)amine;tert-ButylN,N-bis(2-chloroethyl)carbamate;tert-Butyl bis(2-chloroethyl)carbamate; |
Density: | 1.149 g/cm3 |
Boiling Point: | 290.662 °C at 760 mmHg |
Flash Point: | 129.588 °C |
Appearance: | White to off-white powder |
PSA: | 29.54000 |
LogP: | 2.70110 |
di-tert-butyl dicarbonate
bis-(2-chloroethyl)amine hydrochloride
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
Conditions | Yield |
---|---|
With triethylamine | 100% |
In dichloromethane | 100% |
With sodium hydroxide In dichloromethane at 20℃; for 18.5h; | 100% |
di-tert-butyl dicarbonate
N,N-bis(chloro-2-ethyl)amine
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0 - 20℃; | 49% |
With triethylamine In dichloromethane at 0 - 20℃; | 49% |
With N-ethyl-N,N-diisopropylamine In dichloromethane |
di-tert-butyl dicarbonate
bis-(2-chloroethyl)amine hydrochloride
A
4-aminomethyl-4-(4-iodo-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
B
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
Conditions | Yield |
---|---|
With triethanolamine In dichloromethane | A 42% B n/a |
di-tert-butyl dicarbonate
N,N-bis(chloro-2-ethyl)amine
B
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In dichloromethane | |
With N-ethyl-N,N-diisopropylamine In dichloromethane | |
With N-ethyl-N,N-diisopropylamine In dichloromethane |
bis-(2-chloroethyl)amine hydrochloride
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
N,N-bis(chloro-2-ethyl)amine
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
2-(4-chloro-2-fluoro-phenyl)acetonitrile
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
1,1-dimethylethyl 4-(4-chloro-2-fluorophenyl)-4-cyano-1-piperidinecarboxylate
Conditions | Yield |
---|---|
With sodium hydroxide; methyl tributylammonium chloride In water; toluene at 40℃; for 14h; Product distribution / selectivity; | 100% |
Stage #1: 2-(4-chloro-2-fluoro-phenyl)acetonitrile With sodium hydride In dimethyl sulfoxide at 20℃; for 1h; Stage #2: N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine In dimethyl sulfoxide at 20℃; for 3h; | 38% |
Stage #1: 2-(4-chloro-2-fluoro-phenyl)acetonitrile With sodium hydride In dimethyl sulfoxide at 23℃; for 0.166667h; Stage #2: N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine In dimethyl sulfoxide at 85℃; for 1.5h; | 38% |
Stage #1: 2-(4-chloro-2-fluoro-phenyl)acetonitrile With sodium hydride In dimethyl sulfoxide at 23℃; for 0.166667h; Stage #2: N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine In dimethyl sulfoxide at 85℃; for 1.5h; | 38% |
With sodium hydride In dimethyl sulfoxide |
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
1-t-Butoxycarbonylpiperazine
Conditions | Yield |
---|---|
With ammonium hydroxide at 60℃; for 5.5h; Time; | 94.3% |
4-amino-phenol
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 20h; | 93% |
N-(tert-butyloxycarbonyl)bis(2-chloroethyl)amine
potassium thioacetate
N-tert-butoxycarbonyl bis(2-thioacetoxyethyl)amine
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; for 48h; | 89.8% |
In N,N-dimethyl-formamide at 20℃; for 72h; | 82% |
In N,N-dimethyl-formamide at 20℃; for 48h; | 35% |
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The N-Boc-N,N-bis(2-chloroethyl)amine, with CAS registry number of 118753-70-1, is also known as Carbamic acid, N,N-bis(2-chloroethyl)-, 1,1-dimethylethyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C9H17Cl2NO2 and molecular weight is 242.1428. Its systematic name is tert-Butyl bis(2-chloroethyl)carbamate.
Physical properties about this chemical are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.097; (4)ACD/LogD (pH 7.4): 3.097; (5)ACD/BCF (pH 5.5): 132.955; (6)ACD/BCF (pH 7.4): 132.955; (7)ACD/KOC (pH 5.5): 1152.806; (8)ACD/KOC (pH 7.4): 1152.806; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 58.905 cm3; (15)Molar Volume: 210.649 cm3; (16)Surface Tension: 35.068 dyne/cm; (17)Enthalpy of Vaporization: 53.005 kJ/mol; (18)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N(CCCl)CCCl;
(2)InChI:InChI=1/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3;
(3)InChIKey:FQZLNQAUUMSUHT-UHFFFAOYAR;
(4)Std. InChI:InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3;
(5)Std. InChIKey:FQZLNQAUUMSUHT-UHFFFAOYSA-N.