Carvedilol metabolite 4-Hydroxyphenyl Carvedilol - ≥98% , CAS No.142227-49-4

CAS: 142227-49-4 Cat. No.: C709236 Molecular Weight: 422.47 EC Number: 112-134-8 PubChem CID: 4572774

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
• IUPAC Name: 4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol
• InChIKey: ZCJHEORDHXCJNB-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
• PubChem CID: 4572774
• Molecular Weight: 422.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Methoxyphenols Indoles 4-alkoxyphenols Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Methoxyphenol - 4-alkoxyphenol - Indole - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 422.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 422.184 Da
• Monoisotopic Mass: 422.184 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1