Carvedilol Related Compound A - ≥93% , CAS No.1076199-79-5

CAS: 1076199-79-5 Cat. No.: C351441 Molecular Weight: 629.74 PubChem CID: 45038583

GRADE & PURITY ≥93%

Synonyms

DTXSID20661859 | J-001980 | FT-0664400 | 1-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol | 1-[(9H-Carbazol-4-yl)oxy]-3-{(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propyl)[2-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product introduction：

Carvedilol Related Compound A is an impurity formed by the metabolism of Carvedilol. It is Carvedilol impurity A.

Product Application：

An impurity from the process of Carvedilol. Carvedilol impurity A. Carvedilol USP A.

Specifications

Synonyms

DTXSID20661859 | J-001980 | FT-0664400 | 1-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol | 1-[(9H-Carbazol-4-yl)oxy]-3-{(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propyl)[2-(

Specifications & Purity

≥93%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥93%

Names and Identifiers

• Pubchem Sid: 504770507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770507
• Canonical Smiles: COC1=CC=CC=C1OCCNCC(CN(CCOC2=CC=CC=C2OC)CC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O)O
• IUPAC Name: 1-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
• InChIKey: UGTOXYJJIRJNNA-UHFFFAOYSA-N
• INCHI: 1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)23-39(19-21-45-34-16-8-6-14-32(34)43-2)24-27(41)25-46-35-17-9-12-30-36(35)28-10-3-4-11-29(28)38-30/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
• Isomeric SMILES: COC1=CC=CC=C1OCCNCC(CN(CCOC2=CC=CC=C2OC)CC(COC3=CC=CC4=C3C5=CC=CC=C5N4)O)O
• PubChem CID: 45038583
• Molecular Weight: 629.74

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: Indoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Molecular Weight: 629.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 19
• Exact Mass: 629.31 Da
• Monoisotopic Mass: 629.31 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 841.000
• 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: 1