3-(Chloromethyl)isoquinoline hydrochloride - ≥97% , CAS No.76884-33-8

CAS: 76884-33-8 Cat. No.: C194982 分子式: C₁₀H₉Cl₂N 分子量: 214.09 PubChem CID: 12874871

GRADE & PURITY ≥97%

Synonyms

BDA88433 | 3-(Chloromethyl)isoquinolinehydrochloride | AKOS016014991 | SCHEMBL9253127 | DS-14212 | 3-(Chloromethyl)isoquinoline--hydrogen chloride (1/1) | YETGNODBVXTTEB-UHFFFAOYSA-N | 3-(Chloromethyl)isoquinoline hydrochloride | 3-(chloromethyl)-Isoquino

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

BDA88433 | 3-(Chloromethyl)isoquinolinehydrochloride | AKOS016014991 | SCHEMBL9253127 | DS-14212 | 3-(Chloromethyl)isoquinoline--hydrogen chloride (1/1) | YETGNODBVXTTEB-UHFFFAOYSA-N | 3-(Chloromethyl)isoquinoline hydrochloride | 3-(chloromethyl)-Isoquino

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=CC=C2C=NC(=CC2=C1)CCl.Cl
• IUPAC Name: 3-(chloromethyl)isoquinoline;hydrochloride
• InChIKey: YETGNODBVXTTEB-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN.ClH/c11-6-10-5-8-3-1-2-4-9(8)7-12-10;/h1-5,7H,6H2;1H
• 異性体SMILES: C1=CC=C2C=NC(=CC2=C1)CCl.Cl
• PubChem CID: 12874871
• 分子量: 214.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

化学的性質と物理的性質

• 分子量: 214.090 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 213.011 Da
• Monoisotopic Mass: 213.011 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 149.000
• 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: 2

XLogP3

よくある質問

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 76884-33-8, the molecular formula is C10H9Cl2N, and the molecular weight is 214.09 g/mol. InChIKey YETGNODBVXTTEB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.