Carvedilol EP IMpurity E - 10mM in DMSO , CAS No.1198090-73-1

CAS: 1198090-73-1 Cat. No.: C420876 Molecular Weight: 629.74 EC Number: 688-002-3

GRADE & PURITY 10mM in DMSO

Synonyms

N-2-Hydroxy-3-[[2-(methoxyphenoxy)ethyl]amine Carvedilol | A1-02993 | 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol | 1-{{9-{2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]ami

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Used as pharmaceutical intermediates-Intermediates

Specifications

Synonyms

N-2-Hydroxy-3-[[2-(methoxyphenoxy)ethyl]amine Carvedilol | A1-02993 | 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol | 1-{{9-{2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]ami

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1OCCNCC(CN2C3=C(C4=CC=CC=C42)C(=CC=C3)OCC(CNCCOC5=CC=CC=C5OC)O)O
• IUPAC Name: 1-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]carbazol-9-yl]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
• InChIKey: BUCQRVKKTLMWQH-UHFFFAOYSA-N
• INCHI: 1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)24-39-29-11-4-3-10-28(29)36-30(39)12-9-17-35(36)46-25-27(41)23-38-19-21-45-34-16-8-6-14-32(34)43-2/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
• Isomeric SMILES: COC1=CC=CC=C1OCCNCC(CN2C3=C(C4=CC=CC=C42)C(=CC=C3)OCC(CNCCOC5=CC=CC=C5OC)O)O
• Molecular Weight: 629.74
• Reaxy-Rn: 19697187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19697187&ln=

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

• Melt Point(°C): 112-117°C
• Molecular Weight: 629.700 g/mol
• XLogP3: 4.700
• 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: 116.000 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