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1,2,3,4,5,6-Hexahydroazepino[4,5-b]indole , CAS No.7546-78-3

COA

Cas Number: 7546-78-3
Molecular Weight: 186.25
PubChem CID: 27557

In stock

Item Number

H667879

Grouped product items
SKU	Size	Availability	Price	Qty
H667879-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
H667879-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	1,2,3,4,5,6-hexahydroazepino[4,5-b]indole \| Azepino[4,5-b]indole, 1,2,3,4,5,6-hexahydro- \| DTXSID60274826 \| NGUNYFTXLWTSNC-UHFFFAOYSA-N \| BDBM50130072 \| AKOS016353066 \| EN300-748930 \| 1,2,3,4,5,6-Hexahydro-azepino[4,5-b]indole \| 1H,2H,3H,4H,5H,6H-AZEPINO[

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroloazepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroloazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Pyrroloazepines
Alternative Parents	3-alkylindoles Azepines Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3-alkylindole - Pyrroloazepine - Indole - Indole or derivatives - Azepine - Aralkylamine - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrroloazepines. These are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.
External Descriptors	Not available
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)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
INCHI	InChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2
InChIKey	NGUNYFTXLWTSNC-UHFFFAOYSA-N
Smiles	C1CNCCC2=C1C3=CC=CC=C3N2
Isomeric SMILES	C1CNCCC2=C1C3=CC=CC=C3N2
PubChem CID	27557
Molecular Weight	186.25

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	186.250 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	186.116 Da
Monoisotopic Mass	186.116 Da
Topological Polar Surface Area	27.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	204.000
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

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