Hematoporphyrin dihydrochloride - ≥90% , CAS No.17696-69-4

CAS: 17696-69-4 Cat. No.: H191592 Molecular Weight: 671.62 EC Number: 241-699-4

GRADE & PURITY ≥90%

Synonyms

7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid 2HCl | Hematoporphyrin dichydrochloride | O535A6S0T2 | Apiabasilon | H-1450 | Haematoporphyrin dihydrochloride | NCGC00095869-02 | Hematoporphyrin DiHCl CAS 17696-69-4 | EINECS 2

Storage

Room temperature

Shipped In

Normal

Overview

Endogenous porphyrin formed by the acid hydrolysis of hemoglobin. It is employed as an active pharmaceutical intermediate.

Specifications

Synonyms

7, 12-Bis(1-hydroxyethyl)-3, 8, 13, 17-tetramethyl-2, 18-porphinedipropionic acid 2HCl | Hematoporphyrin dichydrochloride | O535A6S0T2 | Apiabasilon | H-1450 | Haematoporphyrin dihydrochloride | NCGC00095869-02 | Hematoporphyrin DiHCl CAS 17696-69-4 | EINECS 2

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488188305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188305
• Canonical Smiles: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O.Cl.Cl
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
• InChIKey: WZQQOXSHARXAID-UHFFFAOYSA-N
• INCHI: 1S/C34H38N4O6.2ClH/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H
• Isomeric SMILES: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O.Cl.Cl
• Alternate CAS: 14459-29-1
• Molecular Weight: 671.62

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Porphyrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Porphyrins
• Alternative Parents: Substituted pyrroles Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary alcohols Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Substituted pyrrole - Dicarboxylic acid or derivatives - Heteroaromatic compound - Pyrrole - Secondary alcohol - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bel-7402 (4577 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water. Soluble in pyridine (5%).
• Molecular Weight: 671.600 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 670.232 Da
• Monoisotopic Mass: 670.232 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Cheng Gao, Cheryl H. T. Kwong, Qingfu Wang, Hiotong Kam, Beibei Xie, Simon Ming-Yuen Lee, Guosong Chen, Ruibing Wang.  (2023)  Conjugation of Macrophage-Mimetic Microalgae and Liposome for Antitumor Sonodynamic Immunotherapy via Hypoxia Alleviation and Autophagy Inhibition.  ACS Nano,      [PMID:36739531] [10.1021/acsnano.3c00041]

2. Jia Wang, Deyue Yan, Wei Huang.  (2022)  A fluorescence zinc metal-organic framework for the effective detection of Fe3+ and Fe2+ in water.  INORGANIC CHEMISTRY COMMUNICATIONS,      [PMID:] [10.1016/j.inoche.2022.109282]