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Mesoporphyrin IX dimethyl ester - synthetic, high purity , CAS No.1263-63-4
Basic Description
Synonyms
Mesoporphyrin ix dimethyl ester | 21H,23H-Porphine-2, 18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, dimethyl ester | 5-chloro-2-bromotoluene | J-005374 | LUUYUVIPWOKSNM-MFBGAUBSSA-N | Benzene, 1-(chlorodiphenylmethyl)-4-methoxy- | NSC 16668 |
Specifications & Purity
from Synthetic
Product Description
Description
Reactant for:Metalation reactionsH2-hydrogenations
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Subclass
Porphyrins
Intermediate Tree Nodes
Not available
Direct Parent
Porphyrins
Alternative Parents
Fatty acid esters Substituted pyrroles Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Porphyrin - Fatty acid ester - Dicarboxylic acid or derivatives - Substituted pyrrole - Fatty acyl - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
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.
Names and Identifiers
IUPAC Name
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
INCHI
InChI=1S/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37-38H,9-14H2,1-8H3
InChIKey
CQKDGYMHYLBWTQ-UHFFFAOYSA-N
Smiles
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C)CC)C
Isomeric SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C)CC)C
PubChem CID
79151
Molecular Weight
594.74
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
594.700 g/mol
XLogP3
5.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
10
Exact Mass
594.321 Da
Monoisotopic Mass
594.321 Da
Topological Polar Surface Area
110.000 Ų
Heavy Atom Count
44
Formal Charge
0
Complexity
980.000
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
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