Cas no 85801-02-1 (Indometacin farnesil)

Indometacin farnesil structure
Indometacin farnesil structure
Product Name:Indometacin farnesil
CAS No:85801-02-1
MF:C34H40ClNO4
MW:562.138709068298
MDL:MFCD00870661
CID:991039
PubChem ID:354333527
Update Time:2024-10-26

Indometacin farnesil Chemical and Physical Properties

Names and Identifiers

    • indomethacin farnesil
    • Infree
    • 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid 3,7,11-trimethyl-2,6,10-dodecatrienyl ester
    • E-0710
    • IM-F
    • Infree S
    • Indometacin Farnesil
    • 1-(4-Chlombenzoyl)-5-methoxy-2-methyl-1-indole-3-acetic acid3,7,11-trimethyl-2,6,10-dodecanetriene ester
    • 1H-Indole-3-acetic acid,1-(4-chlorobenzoyl)-5-methoxy-2-methyl-,3,7,11-trimethyl-2,6,10-dodecatrienyl ester
    • 3,7,11-Trimethyl-2,6,10-dodecatrienyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
    • 3,7,11-Trimethyldodeca-2,6,10-trien-1-yl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
    • E 0710
    • Infree (TN)
    • Indometacin farnesil [JAN]
    • MB2386WGG8
    • Indometacin farnesil (JAN)
    • IMF
    • C34H40ClNO4
    • AK162104
    • In
    • 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 3,7,11-trimethyl-2,6,10-dodecatrienyl ester (9CI)
    • 3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate (ACI)
    • Indometacin farnesil
    • MDL： MFCD00870661
    • Inchi： 1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3
    • InChI Key： CFIGYZZVJNJVDQ-UHFFFAOYSA-N
    • SMILES： O=C(CC1=C(C)N(C(C2C=CC(Cl)=CC=2)=O)C2C1=CC(=CC=2)OC)OCC=C(CCC=C(CC/C=C(\C)/C)C)C

Computed Properties

  • Exact Mass: 561.26500
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 13
  • Complexity: 928
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 9.8
  • Topological Polar Surface Area: 57.5

Experimental Properties

  • Boiling Point: 626.6±55.0°C at 760 mmHg
  • PSA: 57.53000
  • LogP: 8.80510

Indometacin farnesil Security Information

Indometacin farnesil Pricemore >>

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Indometacin farnesil Production Method

Production Method 1

Reaction Conditions
Reference
Polyprenyl compounds and pharmaceutical compositions containing them
, Federal Republic of Germany, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Tetrahydrofuran
Reference
Synthesis of carbon-14 or tritium labeled indomethacin farnesil (E-0710)
Abe, Shinya; et al, Journal of Labelled Compounds and Radiopharmaceuticals, 1991, 29(6), 619-24

Production Method 3

Reaction Conditions
1.1 -
2.1 Reagents: Triethylamine Solvents: Tetrahydrofuran
Reference
Synthesis of carbon-14 or tritium labeled indomethacin farnesil (E-0710)
Abe, Shinya; et al, Journal of Labelled Compounds and Radiopharmaceuticals, 1991, 29(6), 619-24

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