3-(2-Chloropyrimidin-4-yl)-1H-Indol - ≥96% , CAS No.945016-63-7

CAS: 945016-63-7 Cat. No.: C196002 Summenformel: C₁₂H₈ClN₃ Molekulargewicht: 229.67

GRADE & PURITY ≥96%

Synonyms

AKOS016006857 | AMY32295 | 3-(2-chloro-pyrimidin-4-yl)-1H-indole | 3-(2-Chloropyrimidin-4-yl)-1H-indole | VMB01663 | 3-(2-Chloro-4-pyrimidyl)indole | SCHEMBL3818537 | A859358 | BCP28745 | FT-0767724 | MFCD16658942 | SY040535 | DS-16084 | YJGKIMCJZOZIOQ-UH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

AKOS016006857 | AMY32295 | 3-(2-chloro-pyrimidin-4-yl)-1H-indole | 3-(2-Chloropyrimidin-4-yl)-1H-indole | VMB01663 | 3-(2-Chloro-4-pyrimidyl)indole | SCHEMBL3818537 | A859358 | BCP28745 | FT-0767724 | MFCD16658942 | SY040535 | DS-16084 | YJGKIMCJZOZIOQ-UH

Spezifikationen & Reinheit

≥96%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

528758102

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758102

Kanonisches Lächeln

C1=CC=C2C(=C1)C(=CN2)C3=NC(=NC=C3)Cl

IUPAC Name

3-(2-chloropyrimidin-4-yl)-1H-indole

InChIKey

YJGKIMCJZOZIOQ-UHFFFAOYSA-N

INCHI

1S/C12H8ClN3/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H

Isomere SMILES

C1=CC=C2C(=C1)C(=CN2)C3=NC(=NC=C3)Cl

Molekulargewicht

229.67

Reaxy-Rn

11118761

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11118761&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: 2-halopyrimidines Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Halopyrimidine - 2-halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: moisture sensitive
• Molekulargewicht: 229.660 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 229.041 Da
• Monoisotopic Mass: 229.041 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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