2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid - ≥95% , CAS No.1235865-77-6

CAS: 1235865-77-6 Cat. No.: H586727 Molecular Weight: 571.11 EC Number: 805-126-7

GRADE & PURITY ≥95%

Synonyms

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzamide | 2-(1H-Pyrrolo[2,3-b]py-5-yloxy)-4-(4-(4'-Cl-5,5-diMe-3,4,5,6-tetrahydro-1,1'-biPh-2-yl)methylpiperazin-1-yl)benzoic acid, 95% | 12

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-(1H-pyrrolo[2, 3-b]pyridin-5-yloxy)-4-(4-((2-(4-chlorophenyl)-4, 4-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzamide | 2-(1H-Pyrrolo[2, 3-b]py-5-yloxy)-4-(4-(4'-Cl-5, 5-diMe-3, 4, 5, 6-tetrahydro-1, 1'-biPh-2-yl)methylpiperazin-1-yl)benzoic acid, 95% | 12

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)O)OC5=CN=C6C(=C5)C=CN6)C
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• InChIKey: DMRMYQUGHOAQFW-UHFFFAOYSA-N
• INCHI: 1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)
• Isomeric SMILES: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)O)OC5=CN=C6C(=C5)C=CN6)C
• Molecular Weight: 571.11
• Reaxy-Rn: 20463027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20463027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylethers Aminobenzoic acids Pyrrolopyridines Benzoic acids Aniline and substituted anilines Phenoxy compounds Phenol ethers Benzoyl derivatives Dialkylarylamines N-alkylpiperazines Chlorobenzenes Pyridines and derivatives Aryl chlorides Pyrroles Heteroaromatic compounds Amino acids Trialkylamines Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Diaryl ether - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Pyrrolopyridine - Phenoxy compound - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Ether - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Molecular Weight: 571.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 570.24 Da
• Monoisotopic Mass: 570.24 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 943.000
• 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