DCAI - ≥95%(HPLC) , CAS No.299165-92-7

CAS: 299165-92-7 Cat. No.: D169377 Formula: C₁₁H₁₂Cl₂N₂ Molecular Weight: 243.13 EC Number: 110-817-5

GRADE & PURITY ≥95%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥95%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%(HPLC)

Names and Identifiers

Canonical Smiles

CC1=C(C2=C(N1)C=C(C=C2Cl)Cl)CCN

IUPAC Name

2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine

InChIKey

JCTJISIFGZHOFY-UHFFFAOYSA-N

INCHI

1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3

Isomeric SMILES

CC1=C(C2=C(N1)C=C(C=C2Cl)Cl)CCN

Molecular Weight

243.13

Reaxy-Rn

25802212

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25802212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles 2-arylethylamines Aralkylamines Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 243.130 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 242.038 Da
• Monoisotopic Mass: 242.038 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 299165-92-7, the molecular formula is C11H12Cl2N2, and the molecular weight is 243.13 g/mol. InChIKey JCTJISIFGZHOFY-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.