Cas no 1094554-01-4 (1-(Ethylamino)isoquinoline-3-carboxylic acid)

1-(Ethylamino)isoquinoline-3-carboxylic acid structure
1094554-01-4 structure
Product Name:1-(Ethylamino)isoquinoline-3-carboxylic acid
CAS No:1094554-01-4
MF:C12H12N2O2
MW:216.235882759094
CID:1083822
PubChem ID:43166481
Update Time:2025-04-20

1-(Ethylamino)isoquinoline-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1-(Ethylamino)isoquinoline-3-carboxylic acid
    • 1094554-01-4
    • Inchi: 1S/C12H12N2O2/c1-2-13-11-9-6-4-3-5-8(9)7-10(14-11)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
    • InChI Key: YYFZUVMBZKMANE-UHFFFAOYSA-N
    • SMILES: OC(C1=CC2C=CC=CC=2C(=N1)NCC)=O

Computed Properties

  • Exact Mass: 216.089877630g/mol
  • Monoisotopic Mass: 216.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 257
  • 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: 2.6
  • Topological Polar Surface Area: 62.2?2
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