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37441-50-2

37441-50-2 Structure

37441-50-2 Structure
IdentificationBack Directory
[Name]

1,4-BUTANESULTAM
[CAS]

37441-50-2
[Synonyms]

1,4-BUTANESULTAM
Thiazinane 1,1-dioxide
1,2-thiazinane 1,1-dioxide
1,4-BUTANESULTAM USP/EP/BP
1lambda6,2-thiazinane-1,1-dione
1,1-DIOXO-TETRAHYDRO-2H-1,2-THIAZINE
2H-1,2-Thiazine,tetrahydro-, 1,1-dioxide
1,1-Dioxotetrahydro-2H-1,2-thiazine, 1,4-Butanesultam
[Molecular Formula]

C4H9NO2S
[MDL Number]

MFCD04038916
[MOL File]

37441-50-2.mol
[Molecular Weight]

135.18
Chemical PropertiesBack Directory
[Melting point ]

74-84°C
[Boiling point ]

143-145 °C(Press: 0.8 Torr)
[density ]

1.239±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

powder to crystal
[pka]

11.70±0.20(Predicted)
[color ]

White to Light yellow
[InChI]

InChI=1S/C4H9NO2S/c6-8(7)4-2-1-3-5-8/h5H,1-4H2
[InChIKey]

DNGMYXZLJGHHOM-UHFFFAOYSA-N
[SMILES]

S1(=O)(=O)CCCCN1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
[Hazard Note ]

Irritant
[HS Code ]

2941100000
Hazard InformationBack Directory
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 52, p. 2162, 1987 DOI: 10.1021/jo00387a008
[Synthesis]

1-Butanesulfonamide, 4-chloro-

3144-06-7

1,4-BUTANESULTAM

37441-50-2

At room temperature, 4-chloro-1-butanesulfonamide (D5) (31 g, 200 mmol, 1.0 eq.) was dissolved in ethanol (500 mL), followed by the addition of sodium ethoxide (14.9 g, 220 mmol, 1.1 eq.). The reaction mixture was heated to reflux for 5 h. After completion of the reaction it was cooled to room temperature and concentrated under reduced pressure. The residual solid was fully extracted by adding dichloromethane to the residual solid and concentrated under reduced pressure after combining the organic phases. The resulting solid was ground with ether to afford tetrahydro-2H-1,2-thiazine 1,1-dioxide (D6) (18.7 g, 69% yield) as a light brown solid, which was used directly in the subsequent reaction without further purification.

[References]

[1] Patent: WO2004/111022, 2004, A1. Location in patent: Page/Page column 15
[2] Journal of Organic Chemistry, 1987, vol. 52, # 11, p. 2162 - 2166
Spectrum DetailBack Directory
[Spectrum Detail]

1,4-BUTANESULTAM(37441-50-2)1HNMR
1,4-BUTANESULTAM(37441-50-2)IR1
1,4-BUTANESULTAM(37441-50-2)IR2
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