5-Bromoindole - ≥98% , CAS No.10075-50-0

CAS: 10075-50-0 Cat. No.: B111473 Formula: C₈H₆BrN Molecular Weight: 196.04 Beilstein Registry Number: 112877 EC Number: 233-208-7

GRADE & PURITY ≥98%

Synonyms

5-Bromoindole, 99% | R8FGF42R4A | F8881-6102 | B-8424 | BCP26677 | H4N | SB40564 | HY-30236 | 1H-Indole, 5-bromo- | 5-bromo indole | MFCD00005670 | STK249656 | BDBM50358747 | SY005268 | FT-0620160 | BBL013012 | FT-0620159 | BIDD:GT0232 | AB00482 | DTXSID6

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-Bromoindole, 99% | R8FGF42R4A | F8881-6102 | B-8424 | BCP26677 | H4N | SB40564 | HY-30236 | 1H-Indole, 5-bromo- | 5-bromo indole | MFCD00005670 | STK249656 | BDBM50358747 | SY005268 | FT-0620160 | BBL013012 | FT-0620159 | BIDD:GT0232 | AB00482 | DTXSID6

Specifications & Purity

≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

Pubchem Sid

504753278

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753278

Canonical Smiles

C1=CC2=C(C=CN2)C=C1Br

IUPAC Name

5-bromo-1H-indole

InChIKey

VXWVFZFZYXOBTA-UHFFFAOYSA-N

INCHI

1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H

Isomeric SMILES

C1=CC2=C(C=CN2)C=C1Br

WGK Germany

3

Molecular Weight

196.04

Beilstein

112877

Reaxy-Rn

112877

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112877&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Aryl bromides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)

Discover Target: CSNK2A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

Discover Target: CDK5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive ;light sensitive
• Melt Point(°C): 90-92°C
• Molecular Weight: 196.040 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 10075-50-0, the molecular formula is C8H6BrN, and the molecular weight is 196.04 g/mol. InChIKey VXWVFZFZYXOBTA-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.