CAS No.30827-99-7,4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	30827-99-7
Name:	4-(2-Aminoethyl)benzenesulfonylfluoride hydrochloride

Formula:	C₈H₁₀FNO₂S^.HCl
Molecular Weight:	239.698
Synonyms:	AEBSF;Pefabloc;Pefabloc SC;Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (9CI);Benzenesulfonyl fluoride, p-(2-aminoethyl)-, hydrochloride (8CI);
EINECS:	608-547-2
Melting Point:	175-177 °C
Boiling Point:	292.5 °C at 760 mmHg
Flash Point:	130.7 °C
Solubility:	Water: 20 °C, 10g/L
Appearance:	white powder
Hazard Symbols:	C,Xi
Risk Codes:	34-36/37/38
Safety:	45-36/37/39-26
Transport Information:	UN 3261
PSA:	68.54000
LogP:	3.42910

Synthetic route

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

: 30827-99-7
pefabloc SC

: C28H25FN3O3S2(1+)

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

...Expand

: (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

Conditions	Yield
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%

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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