CAS No.121315-20-6,2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	121315-20-6
Name:	2-[2-[(3-Aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate

Formula:	C₁₁H₁₆N₂O₇S₂
Molecular Weight:	352.3839
Synonyms:	3-Amino-2'-(2-sulfatoethylsulfonyl)ethylbenzamide;
Density:	1.548 g/cm³
Appearance:	white
PSA:	172.45000
LogP:	2.02390

Synthetic route

: 121315-20-6
2-[2-(3-aminobenzamido)ethylsulfonyl]ethanol sulfate

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

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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).