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4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride

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Name

4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride

EINECS 608-547-2
CAS No. 30827-99-7 Density N/A
PSA 68.54000 LogP 3.42910
Solubility Water: 20 °C, 10g/L Melting Point 175-177 °C
Formula C8H10FNO2S.HCl Boiling Point 292.5 °C at 760 mmHg
Molecular Weight 239.698 Flash Point 130.7 °C
Transport Information UN 3261 Appearance white powder
Safety 45-36/37/39-26 Risk Codes 34-36/37/38
Molecular Structure Molecular Structure of 30827-99-7 (4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride) Hazard Symbols CorrosiveC,IrritantXi
Synonyms

AEBSF;Pefabloc;Pefabloc SC;Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (9CI);Benzenesulfonyl fluoride, p-(2-aminoethyl)-, hydrochloride (8CI);

 

4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride Synthetic route

2-(1-carboxymethyl-1H-quinolin-4-ylidenemethyl)-3-methyl-benzothiazol-3-ium

30827-99-7

pefabloc SC

C28H25FN3O3S2(1+)

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;47%
145013-05-4

tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanethioyl)carbamate

30827-99-7

pefabloc SC

4-(2-N',N''-diboc-guanidinoethyl)benzenesulfonyl fluoride

Conditions
ConditionsYield
With copper(II) choride dihydrate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h; Inert atmosphere;40%

(1'R,2'S,4'S,5'S)-4-{2-[(hydroxycarbonyl)-1-pentynyl]-6-methylaminopurin-9-yl}-1-[(phosphato)-methyl]-2-(phosphato)-bicyclo[3.1.0]hexane

5204-74-0

triethylammonium acetate

30827-99-7

pefabloc SC

(x)C6H15N*C27H33FN6O11P2S

Conditions
ConditionsYield
Stage #1: (1'R,2'S,4'S,5'S)-4-{2-[(hydroxycarbonyl)-1-pentynyl]-6-methylaminopurin-9-yl}-1-[(phosphato)-methyl]-2-(phosphato)-bicyclo[3.1.0]hexane; pefabloc SC With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;
Stage #2: triethylammonium acetate In acetonitrile
25%

(1'R,2'S,4'S,5'S)-4-{2-[5-(hydroxycarbonyl)-1-pentynyl]-6-methylaminopurin-9-yl}-1-[(phosphato)methyl]-2-(phosphato)bicyclo[3.1.0]hexane triethylammonium salt

5204-74-0

triethylammonium acetate

30827-99-7

pefabloc SC

(1'R,2'S,4'S,5'S)-4-{2-[6-(4-(fluorosulfonyl)phenethylamino)-6-oxohex-1-ynyl]-6-methylaminopurin-9-yl}-1-[(phosphato)methyl]-2-(phosphato)bicyclo[3.1.0]hexane triethylammonium salt

Conditions
ConditionsYield
Stage #1: (1'R,2'S,4'S,5'S)-4-{2-[5-(hydroxycarbonyl)-1-pentynyl]-6-methylaminopurin-9-yl}-1-[(phosphato)methyl]-2-(phosphato)bicyclo[3.1.0]hexane triethylammonium salt; pefabloc SC With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;
Stage #2: triethylammonium acetate In acetonitrile
25%

1-(2-amino-6-methylaminopyrimidin-yl)-piperidine-4-carboxylic acid

30827-99-7

pefabloc SC

4-(2-((1-(2-amino-6-methylamino-pyrimidin-4-yl)-piperidine-4-carbonyl)amino)ethyl)benzenesulfonyl fluoride

Conditions
ConditionsYield
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 60℃; for 12h; Sealed tube;48 mg
30827-99-7

pefabloc SC

4-(2-guanidinoethyl)benzenesulfonyl fluoride hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine; copper(II) choride dihydrate / dichloromethane / 1 h / 20 °C / Inert atmosphere
2: hydrogenchloride / 1,4-dioxane / 20 °C
View Scheme
30827-99-7

pefabloc SC

C9H12(2)HN3O3S*ClH

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-ethyl-N,N-diisopropylamine; copper(II) choride dihydrate / dichloromethane / 1 h / 20 °C / Inert atmosphere
2: hydrogenchloride / 1,4-dioxane / 20 °C
3: water-d2 / aq. buffer / pH 7.7
View Scheme

Ac-Lys(Me,Boc)-Gln(Trt)-OH

30827-99-7

pefabloc SC

C46H56FN5O8S

Conditions
ConditionsYield
With benzotriazol-1-ol; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃;

Ac-Lys(Me,Boc)-Gln(Trt)-OH

30827-99-7

pefabloc SC

Ac-Lys(Me)-Gln-AEBSF

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dicyclohexyl-carbodiimide; benzotriazol-1-ol / N,N-dimethyl-formamide / 20 °C
2: chlorotriisopropylsilane / water / 2 h / 20 °C
View Scheme

MEG-Lys(Me,Boc)-Gln(Trt)-OH

30827-99-7

pefabloc SC

C49H62FN5O10S

Conditions
ConditionsYield
With benzotriazol-1-ol; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃;

4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride Specification

The 4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride, with the CAS registry number 30827-99-7, is also known as Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (9CI). It belongs to the product category of ProteaseInhibitors. This chemical's molecular formula is C8H10FNO2S.HCl and molecular weight is 239.69. What's more, its systematic name is 4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride (1:1). This chemical is stable at common pressure and temperature, and it should be sealed and stored at the temperature of 0 - 6 °C.

Physical properties of 4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.48; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 2.69; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.76 Å2; (13)Flash Point: 130.7 °C; (14)Enthalpy of Vaporization: 53.2 kJ/mol; (15)Boiling Point: 292.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00183 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.FS(=O)(=O)c1ccc(cc1)CCN
(2)Std. InChI: InChI=1S/C8H10FNO2S.ClH/c9-13(11,12)8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
(3)Std. InChIKey: WRDABNWSWOHGMS-UHFFFAOYSA-N 

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