Cas no 5522-63-4 (Coproporphyrin III Tetramethyl Ester)

Coproporphyrin III Tetramethyl Ester structure
5522-63-4 structure
Product Name:Coproporphyrin III Tetramethyl Ester
CAS No:5522-63-4
MF:C40H46N4O8
MW:710.815250873566
CID:378558
PubChem ID:24892941
Update Time:2025-04-19

Coproporphyrin III Tetramethyl Ester Chemical and Physical Properties

Names and Identifiers

    • Tetramethyl 3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropionate
    • Coproporphyrin-3 Tetramethyl Ester Standard
    • Coproporphyrin III tetramethyl ester
    • methyl 3-[8,13,18-tris(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
    • 5522-63-4
    • AKOS015915574
    • SCHEMBL499321
    • 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetramethyl-, tetramethyl ester
    • NS00014802
    • EINECS 226-869-8
    • 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetramethyl-, 2,7,12,18-tetramethyl ester
    • DTXSID0063943
    • methyl 3-[(5Z,10Z,14Z,19Z)-8,12,17-tris(3-methoxy-3-oxo-propyl)-3,7,13,18-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate
    • Coproporphyrin III tetramethyl ester, >=85% (HPLC)
    • CoproporphyrinIIItetramethylester
    • MVHPHWXMJJZYNL-UHFFFAOYSA-N
    • LBHYIBKOOKXTGC-IGIPUEBESA-N
    • LBHYIBKOOKXTGC-UHFFFAOYSA-N
    • LBHYIBKOOKXTGC-LHPWBCDESA-N
    • Coproporphyrin III Tetramethyl Ester
    • MDL： MFCD00213501
    • Inchi： 1S/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,42,44H,9-16H2,1-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-
    • InChI Key： MVHPHWXMJJZYNL-LHPWBCDESA-N
    • SMILES： O(C)C(CCC1C(C)=C2C=C3C(CCC(=O)OC)=C(C)C(C=C4C(CCC(=O)OC)=C(C)C(C=C5C(C)=C(CCC(=O)OC)C(=CC=1N2)N5)=N4)=N3)=O |t:9,21,33,44|

Computed Properties

  • Exact Mass: 710.33200
  • Monoisotopic Mass: 710.331564
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 52
  • Rotatable Bond Count: 16
  • Complexity: 1240
  • 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
  • Surface Charge: 0
  • Tautomer Count: 6
  • XLogP3: 3.9
  • Topological Polar Surface Area: 163

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.2±0.1 g/cm3
  • Melting Point: 168-170?°C (lit.)
  • Boiling Point: 1058.9±65.0 °C at 760 mmHg
  • Flash Point: 594.2±34.3 °C
  • Refractive Index: 1.574
  • PSA: 161.50000
  • LogP: 3.44720
  • Solubility: Not determined
  • Vapor Pressure: 0.0±0.3 mmHg at 25°C

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