Cas no 858820-34-5 (5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylic acid)

5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylic acid structure
858820-34-5 structure
Product Name:5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylic acid
CAS No:858820-34-5
MF:C11H11NO2S
MW:221.275541543961
CID:1094925
PubChem ID:73554621
Update Time:2025-04-20

5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylic acid
    • 5-amino-3,6-dimethyl-1-benzothiophene-2-carboxylic acid
    • 858820-34-5
    • 5-Amino-3,6-dimethylbenzo[b]thiophene-2-carboxylicacid
    • Inchi: 1S/C11H11NO2S/c1-5-3-9-7(4-8(5)12)6(2)10(15-9)11(13)14/h3-4H,12H2,1-2H3,(H,13,14)
    • InChI Key: GONFLGVXZATZBX-UHFFFAOYSA-N
    • SMILES: S1C(C(=O)O)=C(C)C2C=C(C(C)=CC1=2)N

Computed Properties

  • Exact Mass: 221.05104977g/mol
  • Monoisotopic Mass: 221.05104977g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 271
  • 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: 2.8
  • Topological Polar Surface Area: 91.6?2

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