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2-Amino-6-propyl-4，5，6，7-tetrahydrobenzo[b]thiophene-3-carbonitrile - ≥97%, high purity , CAS No.350996-91-7

COA

Grade & Purity:

≥97%

Cas Number: 350996-91-7
Molecular Weight: 220.34
PubChem CID: 2887397

In stock

Item Number

A701419

Grouped product items
SKU	Size	Availability	Price	Qty
A701419-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$421.90
A701419-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,137.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thiophenes
    - Subclass Aminothiophenes
      - Level5 2-aminothiophenes
        Level6 3,4,5-trisubstituted-2-aminothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiophenes
Subclass	Aminothiophenes
Intermediate Tree Nodes	2-aminothiophenes
Direct Parent	3,4,5-trisubstituted-2-aminothiophenes
Alternative Parents	Heteroaromatic compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3,4,5-trisubstituted-2-aminothiophene - Heteroaromatic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
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(non-human)

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

Mycolicibacterium smegmatis (8003 Activities)

Explore this target

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	2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
INCHI	InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
InChIKey	CMJOQDLSCOMRQU-UHFFFAOYSA-N
Smiles	CCCC1CCC2=C(C1)SC(=C2C#N)N
Isomeric SMILES	CCCC1CCC2=C(C1)SC(=C2C#N)N
PubChem CID	2887397
Molecular Weight	220.34

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	220.340 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	220.103 Da
Monoisotopic Mass	220.103 Da
Topological Polar Surface Area	78.100 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	270.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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