JDTic dihydrochloride - ≥99% , CAS No.785835-79-2

CAS: 785835-79-2 Cat. No.: J651086 Summenformel: C₂₈H₄₁Cl₂N₃O₃ Molekulargewicht: 538.55 PubChem CID: 66576991

GRADE & PURITY ≥99%

Synonyms

F84481 | 785835-79-2 (HCl) | JDTic 2HCl | (3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide--hydrogen chloride (1/2) | 3-Isoquinolinecarboxamide, 1,2,3,4-tetr

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Übersicht

JDTic (dihydrochloride) is a potent antagonist of kappa-opioid receptors (KOR) , blocking the κ-agonist U50, 488-induced antinociception.

In Vivo

JDTic (2.5-16 mg/kg, s.c.) dose-dependently blocks the antinociceptive response of nicotine in the tail-flick test but has no effect in the hot-plate assay or body temperature assessments at any dose tested in the mice injected with nicotine . JDTic (3 mg/kg, i.p.) is capable of reversing anxiety-like behavior in the rat model of hangover anxiety. JDTic (10 mg/kg, i.p.) decreases alcohol self-administration, suppresses cue-induced reinstatement of alcohol seeking, and specifically blocks the effects of a KOR agonist at the 2 h pretreatment time point. JDTic (30 mg/kg, i.g.) significantly blockes U50,488-induced diuresis immediately in rats. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyme

F84481 | 785835-79-2 (HCl) | JDTic 2HCl | (3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide--hydrogen chloride (1/2) | 3-Isoquinolinecarboxamide, 1,2,3,4-tetr

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

JDTic (dihydrochloride) is a potent antagonist of kappa-opioid receptors (KOR) , blocking the κ-agonist U50, 488-induced antinociception.

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ANTAGONIST

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3)C=C(C=C4)O.Cl.Cl

IUPAC Name

(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

InChIKey

QJNHURYCTCUGHH-AVWZHOAASA-N

INCHI

1S/C28H39N3O3.2ClH/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22;;/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34);2*1H/t19-,25+,26+,28+;;/m0../s1

Isomere SMILES

C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O.Cl.Cl

Alternative CAS-Nummer

785835-79-2

PubChem CID

66576991

Molekulargewicht

538.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acid amides Tetrahydroisoquinolines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperidine - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (185.68 mM; Need ultrasonic) H2O : 50 mg/mL (92.84 mM; Need ultrasonic)
• Molekulargewicht: 538.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 537.252 Da
• Monoisotopic Mass: 537.252 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 688.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

XLogP3

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 785835-79-2, the molecular formula is C28H41Cl2N3O3, and the molecular weight is 538.55 g/mol. InChIKey QJNHURYCTCUGHH-AVWZHOAASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.