Cas no 81453-98-7 (3-Acetyl-1-(phenylsulfonyl)pyrrole)

3-Acetyl-1-(phenylsulfonyl)pyrrole structure
81453-98-7 structure
Product Name:3-Acetyl-1-(phenylsulfonyl)pyrrole
CAS No:81453-98-7
MF:C12H11NO3S
MW:249.285641908646
CID:60341
PubChem ID:24867473
Update Time:2024-10-27

3-Acetyl-1-(phenylsulfonyl)pyrrole Chemical and Physical Properties

Names and Identifiers

    • 3-Acetyl-1-(phenylsulfonyl)pyrrole
    • 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]-1-ethanone
    • 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
    • MLS000704507
    • F53427
    • 3-ACETYL-1-(PHENYLSULPHONYL)PYRROLE
    • 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]ethanone
    • AMY29169
    • A840134
    • SMR000231482
    • 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]ethanone #
    • CS-0204548
    • 1-[1-(phenylsulfonyl)pyrrol-3-yl]ethanone
    • Y4U
    • CHEBI:109479
    • 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-ethanone
    • 6R-0053
    • HMS2566I06
    • 2-(1-(Bicyclo[2.2.1]hept-5-en-2-yl)-1-phenylethoxy)-N,N-diethylethanamine
    • 1-[1-(benzenesulfonyl)-3-pyrrolyl]ethanone
    • CHEMBL1442910
    • 3-Acetyl-1-(phenylsulfonyl)pyrrole, 98%
    • Q27188623
    • 1-[1-(Phenylsulfonyl)-3-pyrrolyl]ethanone
    • SB62121
    • 3-acetyl-N-(phenylsulfonyl)pyrrole
    • SCHEMBL1366438
    • SY278883
    • CCG-50515
    • J-504084
    • 1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-ethanone
    • 3-acetyl-1-(phenylsulfonyl)-1H-pyrrole
    • MFCD00067752
    • 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
    • FT-0607086
    • AN-329/41189535
    • DTXSID60339383
    • 3-acetyl-1-phenylsulfonyl-1H-pyrrole
    • AKOS000491240
    • 1-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)ethanone
    • EU-0082570
    • SR-01000639886-1
    • 81453-98-7
    • F1443-1323
    • 1-[1-(Phenylsulfonyl)-1H-pyrrol-3-yl]ethanone (ACI)
    • 1H-Pyrrole, 3-acetyl-1-(phenylsulfonyl)- (9CI)
    • 1-(Phenylsulfonyl)-3-acetylpyrrole
    • N-(Phenylsulfonyl)-3-acetylpyrrole
    • STK024460
    • DB-015551
    • MDL： MFCD00067752
    • Inchi： 1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
    • InChI Key： HTMLKRFQINMFRA-UHFFFAOYSA-N
    • SMILES： O=C(C)C1=CN(S(C2C=CC=CC=2)(=O)=O)C=C1

Computed Properties

  • Exact Mass: 249.04600
  • Monoisotopic Mass: 249.04596439g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 379
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 64.5?2
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 1.6

Experimental Properties

  • Color/Form: Not available
  • Density: 1.3164 (rough estimate)
  • Melting Point: 96-99?°C (lit.)
  • Boiling Point: 435.7±37.0 °C at 760 mmHg
  • Flash Point: 217.3±26.5 °C
  • Refractive Index: 1.6000 (estimate)
  • PSA: 64.52000
  • LogP: 3.00850
  • Solubility: Not available
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

3-Acetyl-1-(phenylsulfonyl)pyrrole Security Information

  • Symbol: GHS07
  • Signal Word：Warning
  • Hazard Statement： H315-H319-H335
  • Warning Statement： P261-P305+P351+P338
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 36/37/38
  • Safety Instruction： S26-S36
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38
  • Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

3-Acetyl-1-(phenylsulfonyl)pyrrole Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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3-Acetyl-1-(phenylsulfonyl)pyrrole Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Aluminum chloride
Reference
Synthesis and Diels-Alder reactions of the furo[3,4-b]pyrrole ring system. A new indole ring synthesis
Moskalev, Nikolai V.; et al, Tetrahedron Letters, 2002, 43(2), 197-201

Production Method 2

Reaction Conditions
Reference
Preparation of 5-(pyrrolylcarbonyl)- and 5-(imidazolylcarbonyl)pyrimidines
Gaare, Kristin; et al, Acta Chemica Scandinavica, 1993, 47(1), 57-62

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Dichloromethane ;  rt → 0 °C; 10 min, 0 °C
1.2 Solvents: 1,2-Dichloroethane ;  0 °C; 0 °C → rt; overnight, rt
1.3 Reagents: Water
2.1 Reagents: Aluminum chloride Solvents: Dichloromethane ;  0 °C; 12 h, rt
Reference
Synthesis and biological evaluation of suffrutines A, B and their N-fused analogues
Zhu, Zefeng; et al, Organic Chemistry Frontiers, 2020, 7(9), 1122-1131

Production Method 4

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran
2.1 Reagents: Aluminum chloride Solvents: Dichloromethane
Reference
Pyrrole, Imidazolone and Imidazolidinone Chemistry for the Synthesis of Heterocyclic Natural Products
Cantos-Llopart, Carme, 2003, , ,

Production Method 5

Reaction Conditions
1.1 Catalysts: Methanesulfonic acid, 1,1,1-trifluoro-, gallium salt (3:1) Solvents: Nitromethane
Reference
Catalytic Friedel-Crafts acylation of heteroaromatics
Komoto, Ichiro; et al, Topics in Catalysis, 2002, 19(1), 43-47

Production Method 6

Reaction Conditions
1.1 Catalysts: Methanesulfonic acid, 1,1,1-trifluoro-, gallium salt (3:1) Solvents: Nitromethane
Reference
Catalytic Friedel-Crafts acylation of heteroaromatics
Komoto, Ichiro; et al, Topics in Catalysis, 2002, 19(1), 43-47

Production Method 7

Reaction Conditions
1.1 Catalysts: Aluminum chloride Solvents: Dichloromethane ;  1 h, 20 °C
1.2 Solvents: Dichloromethane ;  60 min, 20 °C; 1 h, 20 °C
Reference
Preparation of the HIV Attachment Inhibitor BMS-663068. Part 3. Mechanistic Studies Enable a Scale-Independent Friedel-Crafts Acylation
Beutner, Gregory L. ; et al, Organic Process Research & Development, 2017, 21(8), 1122-1130

Production Method 8

Reaction Conditions
1.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide hydrochloride Catalysts: Aluminum chloride ;  5 h, rt
Reference
Synthesis of 2,2'-bipyrrole-5-carboxaldehydes and their application in the synthesis of B-ring functionalized prodiginines and tambjamines
Kancharla, Papireddy; et al, Tetrahedron, 2013, 69(39), 8375-8385

Production Method 9

Reaction Conditions
1.1 Reagents: Aluminum chloride
Reference
A simple and efficient route to β-substituted pyrroles
Rokach, Joshua; et al, Tetrahedron Letters, 1981, 22(49), 4901-4

Production Method 10

Reaction Conditions
1.1 Reagents: Aluminum chloride Solvents: Dichloromethane
Reference
Pyrrole, Imidazolone and Imidazolidinone Chemistry for the Synthesis of Heterocyclic Natural Products
Cantos-Llopart, Carme, 2003, , ,

Production Method 11

Reaction Conditions
1.1 Reagents: Aluminum chloride Catalysts: Acetic anhydride
Reference
A simple and efficient route to β-substituted pyrroles
Rokach, Joshua; et al, Tetrahedron Letters, 1981, 22(49), 4901-4

Production Method 12

Reaction Conditions
1.1 Reagents: Sodium hydroxide ,  1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide hydrochloride ;  20 h, rt
2.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide hydrochloride Catalysts: Aluminum chloride ;  5 h, rt
Reference
Synthesis of 2,2'-bipyrrole-5-carboxaldehydes and their application in the synthesis of B-ring functionalized prodiginines and tambjamines
Kancharla, Papireddy; et al, Tetrahedron, 2013, 69(39), 8375-8385

Production Method 13

Reaction Conditions
1.1 Reagents: Potassium hydroxide Solvents: Ethanol ,  Acetone ;  cooled; 20 min, cooled
2.1 Reagents: Aluminum chloride Solvents: 1,2-Dichloroethane ;  rt; 30 min, rt
2.2 Solvents: 1,2-Dichloroethane ;  3 h, rt
Reference
Synthesis of pyrrole-3-carboxylic acid
Liu, Zhi-da; et al, Yingyong Huagong, 2013, 42(5), 860-862

Production Method 14

Reaction Conditions
1.1 Catalysts: Methanesulfonic acid, 1,1,1-trifluoro-, gallium salt (3:1) Solvents: Nitromethane ;  10 min, rt
Reference
Gallium(III) trifluoromethanesulfonate (gallium triflate)
Prakash, G. K. Surya; et al, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2009, 1, 1-4

Production Method 15

Reaction Conditions
1.1 Catalysts: Trifluoroacetic acid ;  1.5 h, rt
Reference
Hydrogen bond donor solvents enabled metal and halogen-free Friedel-Crafts acylations with virtually no waste stream
Liu, Guangchang; et al, Tetrahedron Letters, 2018, 59(10), 869-872

3-Acetyl-1-(phenylsulfonyl)pyrrole Raw materials

3-Acetyl-1-(phenylsulfonyl)pyrrole Preparation Products

3-Acetyl-1-(phenylsulfonyl)pyrrole Related Literature

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