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2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate
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Name

2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate

 EINECS N/A
CAS No. 121315-20-6 Density 1.548 g/cm3
PSA 172.45000 LogP 2.02390
Solubility N/A Melting Point N/A
Formula C11H16N2O7S2 Boiling Point N/A
Molecular Weight 352.3839 Flash Point N/A
Transport Information N/A Appearance white
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 121315-20-6 (2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate) Hazard Symbols N/A
Synonyms

3-Amino-2'-(2-sulfatoethylsulfonyl)ethylbenzamide;

 

2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate Synthetic route

121315-20-6

2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

C24H18Cl2N7O14S4(3-)*3Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / Cooling with ice
1.2: 2 h / 0 - 10 °C / pH 5.5 - 8
2.1: sodium hydrogencarbonate / 0 - 10 °C / pH 3.5 - 5
View Scheme
121315-20-6

2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

C40H35ClN8O20S6(4-)*4Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / Cooling with ice
1.2: 2 h / 0 - 10 °C / pH 5.5 - 8
2.1: sodium hydrogencarbonate / 0 - 10 °C / pH 3.5 - 5
3.1: sodium hydrogencarbonate / 40 - 60 °C / pH 3.5 - 5
View Scheme
121315-20-6

2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

C40H33ClN8O12S4(2-)*2Na(1+)

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / Cooling with ice
1.2: 2 h / 0 - 10 °C / pH 5.5 - 8
2.1: sodium hydrogencarbonate / 0 - 10 °C / pH 3.5 - 5
3.1: sodium hydrogencarbonate / 40 - 60 °C / pH 3.5 - 5
4.1: sodium carbonate / 40 - 70 °C / pH 9 - 10
View Scheme
121315-20-6

2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

90-20-0

4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid

C21H19N4O14S4(3-)*3Na(1+)

Conditions
ConditionsYield
Stage #1: 2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate With hydrogenchloride; sodium nitrite In water for 1.5h; Cooling with ice;
Stage #2: 4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid With sodium hydrogencarbonate In water at 0 - 10℃; for 2h; pH=5.5 - 8;
121315-20-6

2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

53882-15-8

3,5-diaminobenzamide

C18H21N6O8S2(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: 2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate With hydrogenchloride; sodium nitrite In water for 1.5h; Cooling with ice;
Stage #2: 3,5-diaminobenzamide With sodium hydrogencarbonate In water at 0 - 10℃; for 2h; pH=3-5;

2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate Specification

The cas register number of 2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate is 121315-20-6. It also can be called as 2-({2-[(3-Aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate and the Systematic name about this chemical is Benzamide, 3-amino-N-(2-((2-(sulfooxy)ethyl)sulfonyl)ethyl)-.

Physical properties about 2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate are: (1)ACD/LogP:  -1.11; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -4.58; (4)ACD/LogD (pH 7.4):  -4.61; (5)ACD/BCF (pH 5.5):  1; (6)ACD/BCF (pH 7.4):  1; (7)ACD/KOC (pH 5.5):  1; (8)ACD/KOC (pH 7.4):  1; (9)#H bond acceptors:  9; (10)#H bond donors:  4; (11)#Freely Rotating Bonds:  9; (12)Polar Surface Area:  127.05Å2; (13)Index of Refraction:  1.603; (14)Molar Refractivity:  78.2 cm3; (15)Molar Volume:  227.5 cm3; (16)Surface Tension:  74.4 dyne/cm; (17)Density:  1.548 g/cm3.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(c1cc(N)ccc1)NCCS(=O)(=O)CCOS(=O)(=O)O
2.InChI: InChI=1/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19) 
3.InChIKey: VDSCZRDDLKLPIT-UHFFFAOYAB
4.Std. InChI: InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19).

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