WAY-639418 - ≥98% , CAS No.643042-43-7

CAS: 643042-43-7 Cat. No.: W417814 Formula: C₁₇H₁₆ClN₅ Peso molecolare: 325.8 PubChem CID: 4878313

GRADE & PURITY ≥98%

Synonyms

7-Chloro-4-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoline | HMS1735E11 | ZINC3335629

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

CCR5 receptor antagonist

Specifications

Sinonimi

7-Chloro-4-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoline | HMS1735E11 | ZINC3335629

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

ALogP

3.214

Legame rotabile

2

Nomi e identificatori

Pubchem Sid

504763159

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763159

Sorrisi canonici

C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC=CC=N4

IUPAC Name

7-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline

InChIKey

WFBQKKNGRBFJMC-UHFFFAOYSA-N

INCHI

1S/C17H16ClN5/c18-13-2-3-14-15(12-13)19-7-4-16(14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1-7,12H,8-11H2

Isomeri SMILES

C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC=CC=N4

PubChem CID

4878313

Peso molecolare

325.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Chloroquinolines 4-aminoquinolines Dialkylarylamines Aminopyrimidines and derivatives Aminopyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Aminoquinoline - 4-aminoquinoline - Haloquinoline - Chloroquinoline - Quinoline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrimidine - Benzenoid - Pyrimidine - Pyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Tertiary amine - Azacycle - Amine - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 325.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 325.109 Da
• Monoisotopic Mass: 325.109 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 381.000
• 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