Coproporphyrin I , CAS No.531-14-6

CAS: 531-14-6 Cat. No.: C1071702 Peso molecular: 654.71 PubChem CID: 68271

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O
• IUPAC Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• InChIKey: VCCUOZSDXVZCSK-UHFFFAOYSA-N
• INCHI: 1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• Isómeros SMILES: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O
• PubChem CID: 68271
• Peso molecular: 654.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrapyrroles and derivatives
      • Subclass Porphyrins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrapyrroles and derivatives
• Subclass: Porphyrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Porphyrins
• Alternative Parents: Tetracarboxylic acids and derivatives Substituted pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Tetracarboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 654.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 654.269 Da
• Monoisotopic Mass: 654.269 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1