Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Tetrahydroisoquinolines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Tetrahydroisoquinolines
Alternative Parents	Nitroaromatic compounds Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Tetrahydroisoquinoline - Nitroaromatic compound - Aralkylamine - Benzenoid - C-nitro compound - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Amine - Organic cation - Aromatic heteropolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
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

Estructura 3D

Objetivos asociados (humanos)

PNMT Tchem Phenylethanolamine N-methyltransferase (1 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

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

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Fecha	Articulo
G2219767	Certificate of Analysis	May 08, 2026	N184506
G2219768	Certificate of Analysis	May 08, 2026	N184506
G2219850	Certificate of Analysis	May 08, 2026	N184506
K1908119	Certificate of Analysis	Aug 10, 2023	N184506
L2411173	Certificate of Analysis	May 30, 2022	N184506

Propiedades químicas y físicas

Peso molecular	178.190 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	178.074 Da
Monoisotopic Mass	178.074 Da
Topological Polar Surface Area	57.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202.000
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

Calculadoras de soluciones

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Reseñas

Pubchem Sid	504764133
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504764133
Sonrisas canónicas	C1CNCC2=C1C=CC(=C2)[N+](=O)[O-]
IUPAC Name	7-nitro-1,2,3,4-tetrahydroisoquinoline
InChIKey	YPRWYZSUBZXORL-UHFFFAOYSA-N
INCHI	1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
Isómeros SMILES	C1CNCC2=C1C=CC(=C2)[N+](=O)[O-]
Peso molecular	178.19
Reaxy-Rn	177566
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=177566&ln=

7-Nitro-1,2,3,4-tetrahydroisoquinoline - ≥98% , CAS No.42923-79-5

Specifications