Cas no 887975-97-5 (6-(3-Cyanophenyl)nicotinic acid)

6-(3-Cyanophenyl)nicotinic acid structure
887975-97-5 structure
Product Name:6-(3-Cyanophenyl)nicotinic acid
CAS No:887975-97-5
MF:C13H8N2O2
MW:224.214822769165
MDL:MFCD06410410
CID:714077
Update Time:2024-10-26

6-(3-Cyanophenyl)nicotinic acid Chemical and Physical Properties

Names and Identifiers

    • 6-(3-Cyanophenyl)nicotinic acid
    • 3-Pyridinecarboxylicacid, 6-(3-cyanophenyl)-
    • 6-(3-CYANOPHENYL)-NICOTINIC ACID
    • 6-(3-cyanophenyl)pyridine-3-carboxylic acid
    • 3-Pyridinecarboxylicacid,6-(3-cyanophenyl)
    • GKSSIPVARYBMTM-UHFFFAOYSA-N
    • AB24387
    • AK128176
    • AX8249967
    • 6-(3-cyanophenyl)pyridine-3-carboxylic acid, AldrichCPR
    • 6-(3-Cyanophenyl)-3-pyridinecarboxylic acid (ACI)
    • MDL: MFCD06410410
    • Inchi: 1S/C13H8N2O2/c14-7-9-2-1-3-10(6-9)12-5-4-11(8-15-12)13(16)17/h1-6,8H,(H,16,17)
    • InChI Key: GKSSIPVARYBMTM-UHFFFAOYSA-N
    • SMILES: N#CC1C=C(C2C=CC(C(O)=O)=CN=2)C=CC=1

Computed Properties

  • Exact Mass: 224.05900
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2
  • Complexity: 334
  • 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: 74
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.8

Experimental Properties

  • PSA: 73.98000
  • LogP: 2.31848

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