Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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 (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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

Mus musculus (284745 Activities)

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

rep Replicase polyprotein 1ab (378 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:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Fecha	Articulo
K2212127	Certificate of Analysis	Jun 08, 2026	B136633
K2212150	Certificate of Analysis	Jun 08, 2026	B136633
K2212157	Certificate of Analysis	Jun 08, 2026	B136633
K2212204	Certificate of Analysis	Jun 08, 2026	B136633
L2417111	Certificate of Analysis	Aug 09, 2024	B136633

Propiedades químicas y físicas

Solubilidad	DMSO : ≥ 100 mg/mL (505.92 mM)；H2O : 0.67 mg/mL (3.39 mM; Need ultrasonic)
Peso molecular	197.660 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	197.061 Da
Monoisotopic Mass	197.061 Da
Topological Polar Surface Area	29.100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	155.000
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	504751940
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504751940
Sonrisas canónicas	C1=CC=C(C=C1)CNC(=O)CCCl
IUPAC Name	N-benzyl-3-chloropropanamide
InChIKey	JPYQFYIEOUVJDU-UHFFFAOYSA-N
INCHI	1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
Isómeros SMILES	C1=CC=C(C=C1)CNC(=O)CCCl
Peso molecular	197.666
Reaxy-Rn	2720702
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2720702&ln=

Specifications

Documentation