ARL 17477 dihydrochloride - ≥99%(HPLC) , CAS No.866914-87-6

CAS: 866914-87-6 Cat. No.: A287025 Molecular Weight: 442.83 PubChem CID: 9824646

GRADE & PURITY ≥99%(HPLC)

Synonyms

N-[4-[2-[[(3-Chlorophenyl)methyl]amino]ethyl]phenyl]-2-thiophenecarboxamide dihydrochloride

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

N-[4-[2-[[(3-Chlorophenyl)methyl]amino]ethyl]phenyl]-2-thiophenecarboxamide dihydrochloride

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Selective neuronal nitrogen oxide synthase (nNOS) inhibitor (IC50values are 1 and 17μM for nNOS and endothelial NOS respectively). Reduces ischemic cell damage after middle cerebral artery (MCA) occlusion in rats. Displays a synergistic neuroprotective ef

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N.Cl.Cl
• IUPAC Name: N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
• InChIKey: SOXBYIKSUDXMIE-UHFFFAOYSA-N
• INCHI: 1S/C20H20ClN3S.2ClH/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19;;/h1-9,12-13,23H,10-11,14H2,(H2,22,24);2*1H
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N.Cl.Cl
• PubChem CID: 9824646
• Molecular Weight: 442.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenylmethylamines Benzylamines Chlorobenzenes Aralkylamines Aryl chlorides Thiophenes Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxamidines Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Benzylamine - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiophene - Amidine - Carboxylic acid amidine - Organoheterocyclic compound - Secondary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrochloride - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 22.14, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 44.28, Max Conc. mM: 100
• Molecular Weight: 442.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 441.06 Da
• Monoisotopic Mass: 441.06 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 423.000
• 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: 3

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