Cas no 860457-92-7 (methyl 3-bromo-1H-indole-6-carboxylate)

Methyl 3-bromo-1H-indole-6-carboxylate is a brominated indole derivative with a carboxylate ester functional group at the 6-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and biologically active indole derivatives. The bromine substituent at the 3-position enhances reactivity for further functionalization via cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings. The methyl ester group offers stability while allowing straightforward hydrolysis or transesterification for downstream modifications. Its well-defined structure and high purity make it suitable for research and industrial applications requiring precise indole scaffold manipulation. The compound is typically handled under inert conditions to preserve its reactivity.
methyl 3-bromo-1H-indole-6-carboxylate structure
860457-92-7 structure
Product Name:methyl 3-bromo-1H-indole-6-carboxylate
CAS No:860457-92-7
MF:C10H8BrNO2
MW:254.080021858215
MDL:MFCD11111848
CID:839043
PubChem ID:53393248
Update Time:2025-05-28

methyl 3-bromo-1H-indole-6-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-bromoindole-6-carboxylate
    • 3-bromo-1H-Indole-6-carboxylic acid methyl ester
    • methyl 3-bromo-1H-indole-6-carboxylate
    • METHYL3-BROMOINDOLE-6-CARBOXYLATE
    • SB15316
    • TRA0034625
    • FCH1402825
    • SY006255
    • AB1000731
    • AB0027055
    • W8842
    • ST24031034
    • CS-D1640
    • DB-014647
    • DS-10665
    • EN300-1275492
    • DTXSID50693845
    • AKOS015835845
    • J-522160
    • MFCD11111848
    • 860457-92-7
    • SCHEMBL3878724
    • MDL： MFCD11111848
    • Inchi： 1S/C10H8BrNO2/c1-14-10(13)6-2-3-7-8(11)5-12-9(7)4-6/h2-5,12H,1H3
    • InChI Key： YSCNGZSJIYDSOC-UHFFFAOYSA-N
    • SMILES： O=C(C1C=C2C(C(=CN2)Br)=CC=1)OC

Computed Properties

  • Exact Mass: 252.97400
  • Monoisotopic Mass: 252.974
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 234
  • 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: 42.1
  • XLogP3: 2.6

Experimental Properties

  • Color/Form: No data available
  • Density: 1.629
  • Melting Point: No data available
  • Boiling Point: 386.161°C at 760 mmHg
  • Flash Point: 187.344℃
  • Refractive Index: 1.666
  • PSA: 42.09000
  • LogP: 2.71700
  • Vapor Pressure: No data available

methyl 3-bromo-1H-indole-6-carboxylate Security Information

methyl 3-bromo-1H-indole-6-carboxylate 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%

methyl 3-bromo-1H-indole-6-carboxylate Pricemore >>

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methyl 3-bromo-1H-indole-6-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Trifluoroacetic acid ,  Sodium bromide ,  Oxygen Catalysts: Sodium 9,10-anthraquinone-2-sulfonate Solvents: Acetonitrile ,  Water ;  4 h, rt
Reference
Photocatalytic Oxidative Bromination of Electron-Rich Arenes and Heteroarenes by Anthraquinone
Petzold, Daniel; Koenig, Burkhard, Advanced Synthesis & Catalysis, 2018, 360(4), 626-630

Production Method 2

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide Solvents: Dimethylformamide ;  -60 °C; 2 h, -60 °C; -60 °C → rt
Reference
Discovery of Indole- and Indazole-acylsulfonamides as Potent and Selective NaV1.7 Inhibitors for the Treatment of Pain
Luo, Guanglin ; Chen, Ling; Easton, Amy; Newton, Amy; Bourin, Clotilde; et al, Journal of Medicinal Chemistry, 2019, 62(2), 831-856

methyl 3-bromo-1H-indole-6-carboxylate Raw materials

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