[ CAS No. 35432-36-1 ] {[proInfo.proName]}

Name: 35432-36-1|2-Methylpropane-1-sulfonyl chloride|97%
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SKU: A433732
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Quality Control of [ 35432-36-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 35432-36-1 ]

SDS Specification

Alternatived Products of [ 35432-36-1 ]

Product Details of [ 35432-36-1 ]

CAS No. :	35432-36-1	MDL No. :	MFCD07369800
Formula :	C₄H₉ClO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQLNHTOCFWUYQE-UHFFFAOYSA-N
M.W :	156.63	Pubchem ID :	182236
Synonyms :

Calculated chemistry of [ 35432-36-1 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.1
TPSA :	42.52 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.7 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	0.925 mg/ml ; 0.0059 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.63 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Safety of [ 35432-36-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 35432-36-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 35432-36-1 ]
Downstream synthetic route of [ 35432-36-1 ]

[ 35432-36-1 ] Synthesis Path-Upstream 1~6

1
[ 513-44-0 ]
[ 35432-36-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	Stage #1: With sulfuryl dichloride; potassium nitrate In acetonitrile at 0℃; for 3 h; Stage #2: With sodium hydrogencarbonate In water; acetonitrile	To [2-METHYL-1-PROPANETHIOL] (200 mg, 2.22 mmol) at [0C] in acetonitrile under nitrogen was added [KNOWS] (561 mg, 5.5 mmol) then sulfuryl chloride (0.45 ml, 5.5 mmol). The reaction mixture was stirred at [0C] for 3h, diluted with [NAHCO3] and extracted with ethyl acetate. The combined organic layers were washed with brine, dried [(MGS04)] and evaporated to give the sulfonyl chloride (293 mg, 95percent)

Reference： [1] Patent: WO2004/31139, 2004, A1, . Location in patent: Page 19
[2] Journal fuer Praktische Chemie (Leipzig), 1979, vol. 321, p. 107 - 111
[3] Patent: US2009/215775, 2009, A1,

2
[ 1518-72-5 ]
[ 35432-36-1 ]

Yield	Reaction Conditions	Operation in experiment
52%	With nitrogen; chlorine In water	A. Isobutylsulfonyl chloride A solution of diisobutyldisulfide 13 g (73 mmol) in 100 mL of water is cooled to 0° C. Chlorine gas was bubbled through the aqueous solution until a yellow solution persists and then nitrogen gas was bubbled through for 15 min. The reaction mixture was diluted with 100 mL of ether and the organic layer was separated and the aqueous layer extracted three times with 30 mL of ether. The combined organics were dried (MgSO₄), filtered and concentrated in vacuo. The residue was distilled to afford 12 g (52percent) of the title compound.
52%	With nitrogen; chlorine In water	A. Isobutylsulfonyl chloride A solution of diisobutyldisulfide 13 g (73 mmol) in 100 mL of water is cooled to 0° C. Chlorine gas was bubbled through the aqueous solution until a yellow solution persists and then nitrogen gas was bubbled through for 15 min. The reaction mixture was diluted with 100 mL of ether and the organic layer was separated and the aqueous layer extracted three times with 30 mL of ether. The combined organics were dried (MgSO₄), filtered and concentrated in vacuo. The residue was distilled to afford 12 g (52percent) of the title compound.
77%	With hydrogenchloride; nitrogen; chlorine; triethylamine In tetrahydrofuran; water; ethyl acetate	A. Isobutylsulfonyl chloride A solution of diisobutyldisulfide 13 g (73 mmol) in 100 mL of water is cooled to 0° C. Chlorine gas was bubbled through the aqueous solution until a yellow solution persists and then nitrogen gas was bubbled through for 15 min. The reaction mixture was diluted with 100 mL of ether and the organic layer was separated and the aqueous layer extracted three times with 30 mL of ether. The combined organics were dried (MgSO₄), filtered and concentrated in vacuo. The residue was distilled to afford 12 g (52percent) of the title compound. B. To a solution of 0.5 g (2.3 mmol) of material from Preparation 53B and 0.42 mL (3.0 mmol) of triethyl amine in 10 mL of tetrahydrofuran was added 0.47 g (3.0 mmol) of material from Example 143A. The mixture was stirred at room temperature for 18 hr. The mixture was washed with 20 mL of 1N hydrochloric acid, the organic layer was separated and the aqueous layer extracted three times with 5 mL of ether. The combined organics were dried (MgSO₄), filtered and concentrated in vacuo. Chromatography (25 g of silica gel, 30percent ethyl acetate/hexane) of the residue afforded 0.6 g (77percent) of the title compound. Analysis calculated for C₁₇H₂₃NO₂S₂: percent C, 60.50; percent H, 6.87; percent N, 4.15. Found: percent C, 60.30; percent H, 6.88; percent N, 4.07. Field Desorption Mass Spectrum:M=337.

Reference： [1] Patent: US6303816, 2001, B1,
[2] Patent: US6525099, 2003, B1,
[3] Patent: US2004/54009, 2004, A1,

3
[ 591-84-4 ]
[ 35432-36-1 ]

Reference： [1] Chemische Berichte, 1942, vol. 75, p. 344,347
[2] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 208,211;engl.Ausg.S.215,217
[3] Heteroatom Chemistry, 2009, vol. 20, # 6, p. 355 - 361

4
[ 27846-15-7 ]
[ 35432-36-1 ]

Reference： [1] Synthesis, 1998, # 4, p. 423 - 426

5
[ 75-28-5 ]
[ 35432-36-1 ]

Reference： [1] DRP/DRBP Org.Chem.,
[2] Chemische Berichte, 1942, vol. 75, p. 344,347

6
[ 75-28-5 ]
[ 35432-36-1 ]

Reference： [1] Chemische Berichte, 1942, vol. 75, p. 344,347

[ 35432-36-1 ] Synthesis Path-Downstream 1~88

1
[ 504-29-0 ]
[ 35432-36-1 ]
2-methyl-propane-1-sulfonic acid-[2]pyridylamide [ No CAS ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 1430,1431; engl. Ausg. S. 1473, 1474

2
[ 90-33-5 ]
[ 35432-36-1 ]
[ 108953-76-0 ]

Reference： [1]Izvestiya Akademii Nauk Armyanskoi SSR, Khimicheskie Nauki,1957,vol. 10,p. 353
Chem.Abstr.,1958,p. 12854
[2]Izvestiya Akademii Nauk Armyanskoi SSR, Khimicheskie Nauki,1957,vol. 10,p. 353
Chem.Abstr.,1958,p. 12854

3
[ 75-28-5 ]
4-methyl-[1,2,6]oxadithiane-2,2,6,6-tetraoxide [ No CAS ]
[ 35432-36-1 ]

Reference： [1]Chemische Berichte,1942,vol. 75,p. 344,347

4
[ 75-28-5 ]
[ 35432-36-1 ]

Reference： [1]Patent: DE717680,1938,
DRP/DRBP Org.Chem.,

5
[ 591-84-4 ]
[ 35432-36-1 ]

Reference： [1]Chemische Berichte,1942,vol. 75,p. 344,347
[2]Heteroatom Chemistry,2009,vol. 20,p. 355 - 361

6
[ 35432-36-1 ]
[ 60199-80-6 ]

Reference： [1]Zhurnal Obshchei Khimii,1955,vol. 25,p. 1343,1344; engl. Ausg. S. 1289

7
[ 35432-36-1 ]
2-methyl-propane-1,3-disulfonyl chloride [ No CAS ]

Reference： [1]Chemische Berichte,1942,vol. 75,p. 344,347

8
[ 35432-36-1 ]
[ 118632-68-1 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 1006,1008,1011;engl.Ausg.S.1088,1089,1092

9
[ 35432-36-1 ]
[ 104-94-9 ]
2-methyl-propane-1-sulfonic acid p-anisidide [ No CAS ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 1430,1431; engl. Ausg. S. 1473, 1474

10
[ 35432-36-1 ]
[ 63-74-1 ]
[ 91717-09-8 ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 1430,1431; engl. Ausg. S. 1473, 1474

11
[ 35432-36-1 ]
[ 62-53-3 ]
2-methyl-propane-1-sulfonic acid anilide [ No CAS ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1902,vol. 21,p. 76

12
[ 35432-36-1 ]
[ 108-95-2 ]
[ 99173-27-0 ]

Reference： [1]Izvestiya Akademii Nauk Armyanskoi SSR, Khimicheskie Nauki,1958,vol. 11,p. 370
Chem.Abstr.,1959,p. 14919

13
[ 110-91-8 ]
[ 35432-36-1 ]
[ 22457-08-5 ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 181 - 189

14
[ 67-56-1 ]
[ 35432-36-1 ]
[ 2697-56-5 ]

Reference： [1]Journal of Organic Chemistry,1967,vol. 32,p. 308 - 317

15
[ 513-44-0 ]
[ 35432-36-1 ]

Yield	Reaction Conditions	Operation in experiment
95%		To [2-METHYL-1-PROPANETHIOL] (200 mg, 2.22 mmol) at [0C] in acetonitrile under nitrogen was added [KNOWS] (561 mg, 5.5 mmol) then sulfuryl chloride (0.45 ml, 5.5 mmol). The reaction mixture was stirred at [0C] for 3h, diluted with [NAHCO3] and extracted with ethyl acetate. The combined organic layers were washed with brine, dried [(MGS04)] and evaporated to give the sulfonyl chloride (293 mg, 95%)
	With sulfuryl dichloride; KNO3; In acetonitrile;	Sulfonyl Chlorides The sulfonyl chlorides used in these examples were typically commercially available, or available by literature routes. Representative syntheses include the following: 2-methyl-1-propanesulfonyl chloride To 2-methyl-1-propanethiol (200 mg, 2.22 mmol) at 0 C. in acetonitrile under nitrogen was added KNO3 (561 mg, 5.5 mmol) then sulfuryl chloride (0.45 ml, 5.5 mmol). The reaction mixture was stirred at 0 C. for 3 h, diluted with NaHCO3 and extracted with ethyl acetate. The combined organic layers were washed with brine, dried (MgSO4) and evaporated to give the sulfonyl chloride (293 mg, 95%)

Reference： [1]Patent: WO2004/31139,2004,A1 .Location in patent: Page 19
[2]Journal fur praktische Chemie (Leipzig 1954),1979,vol. 321,p. 107 - 111
[3]Patent: US2009/215775,2009,A1

16
[ 35432-36-1 ]
[ 659-90-5 ]

Reference： [1]Journal of Fluorine Chemistry,2003,vol. 124,p. 21 - 37
[2]Journal of the American Chemical Society,1963,vol. 85,p. 997 - 1000

17
[ 35432-36-1 ]
(7aS,11aS,12aS)-2,3-Dimethoxy-5,6,7a,8,9,10,11,11a,12,12a-decahydro-6a,11-diaza-benzo[a]anthracen-7-one [ No CAS ]
[ 131346-59-3 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 705 - 717

18
[ 35432-36-1 ]
[ 119813-97-7 ]
[ 119813-91-1 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 705 - 717

19
[ 35432-36-1 ]
[ 119813-98-8 ]
[ 119813-88-6 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 705 - 717

20
[ 35432-36-1 ]
[ 144936-29-8 ]
[ 119813-86-4 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 705 - 717

21
[ 35432-36-1 ]
(2R,11bS)-(1,3,4,6,7,11b-Hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl)amine [ No CAS ]
[ 114131-85-0 ]