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1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine , CAS No.335032-47-8

COA

Cas Number: 335032-47-8
Molecular Weight: 177.27
PubChem CID: 693141

In stock

Item Number

B668402

Grouped product items
SKU	Size	Availability	Price	Qty
B668402-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B668402-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine \| 1-(1-benzothiophen-2-yl)-N-methylmethanamine \| (1-BENZOTHIEN-2-YLMETHYL)METHYLAMINE \| 2-(Methylaminomethyl)benzothiophene \| TimTec1_002560 \| Oprea1_368216 \| Oprea1_633790 \| DTXSID20351182 \| FKHVKIIMXLUFHI-UH

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiophenes
    - Subclass 1-benzothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	2,3,5-trisubstituted thiophenes Aralkylamines Benzenoids Heteroaromatic compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - 2,3,5-trisubstituted thiophene - Aralkylamine - Benzenoid - Heteroaromatic compound - Thiophene - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
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)

CYP2A6 Tchem Cytochrome P450 2A6 (1 Activities)

Discover Target: CYP2A6

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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-(1-benzothiophen-2-yl)-N-methylmethanamine
INCHI	InChI=1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3
InChIKey	FKHVKIIMXLUFHI-UHFFFAOYSA-N
Smiles	CNCC1=CC2=CC=CC=C2S1
Isomeric SMILES	CNCC1=CC2=CC=CC=C2S1
PubChem CID	693141
Molecular Weight	177.27

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	177.270 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	177.061 Da
Monoisotopic Mass	177.061 Da
Topological Polar Surface Area	40.300 Å²
Heavy Atom Count	12
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	1

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