Cas no 881674-39-1 (Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate)

Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate structure
881674-39-1 structure
Product Name:Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate
CAS No:881674-39-1
MF:C8H10BrNO2
MW:232.074501514435
CID:1082192
PubChem ID:52987784
Update Time:2024-10-26

Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate
    • Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate (ACI)
    • 5-Bromo-2-methyl-1H-pyrrole-3-carboxylic acid ethyl ester
    • F52216
    • DB-220651
    • SCHEMBL1157003
    • SB62509
    • CS-0038846
    • IQHQDQXZTNWFON-UHFFFAOYSA-N
    • 881674-39-1
    • Ethyl5-bromo-2-methyl-1H-pyrrole-3-carboxylate
    • Inchi: 1S/C8H10BrNO2/c1-3-12-8(11)6-4-7(9)10-5(6)2/h4,10H,3H2,1-2H3
    • InChI Key: IQHQDQXZTNWFON-UHFFFAOYSA-N
    • SMILES: O=C(C1=C(C)NC(Br)=C1)OCC

Computed Properties

  • Exact Mass: 230.98949g/mol
  • Monoisotopic Mass: 230.98949g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 174
  • 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
  • XLogP3: 2.4
  • Topological Polar Surface Area: 42.1?2

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Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide Solvents: Tetrahydrofuran ;  1 h, 0 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
One-pot synthesis of benzotripyrrole derivatives from 1H-pyrroles
Pandeeti, Obaiah; et al, New Journal of Chemistry, 2019, 43(47), 18437-18441

Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate Raw materials

Ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate Preparation Products

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