Anisodamine Hydrobromide - ≥99% , CAS No.55449-49-5

CAS: 55449-49-5 Cat. No.: A414420 分子式: C₁₇H₂₄BrNO₄ 分子量: 386.28 EC番号: 683-205-3 PubChem CID: 118856046

GRADE & PURITY ≥99%

Synonyms

L-TROPIC ACID, 6.BETA.-HYDROXY-3.ALPHA.-TROPANYL ESTER, HYDROBROMIDE | s9560 | [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide | HY-N0584A | Hyoscyamine, 6-hydroxy-, hydrobromide | Benzeneace

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Information

Anisodamine Hydrobromide Anisodamine (6-Hydroxyhyoscyamine) is a naturally occurring atropine derivative and exhibits anti-inflammatory activity. It also inhibits α1-adrenergic receptors and muscarinic acetylcholine receptors (mAChRs) .

Specifications

同義語

L-TROPIC ACID, 6.BETA.-HYDROXY-3.ALPHA.-TROPANYL ESTER, HYDROBROMIDE | s9560 | [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide | HY-N0584A | Hyoscyamine, 6-hydroxy-, hydrobromide | Benzeneace

仕様と純度

≥99%

生化学的・生理学的メカニズム

Anisodamine (6-Hydroxyhyoscyamine) is a naturally occurring atropine derivative and exhibits anti-inflammatory activity. It also inhibits α1-adrenergic receptors and muscarinic acetylcholine receptors (mAChRs).

保管条件

Protected from light,Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

製品の性質

• ALogP: 1.121
• HBD数: 2
• 回転可能な結合: 5

名前と識別子

• パブケム・シド: 504772891
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772891
• カノニカル・スマイル: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3.Br
• IUPAC Name: [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
• InChIKey: KMYQCELRVANQNG-YXGOVGSCSA-N
• INCHI: 1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15+,16-;/m0./s1
• 異性体SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3.Br
• PubChem CID: 118856046
• 分子量: 386.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Fatty acid esters Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives 1,3-aminoalcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Benzenoid - N-alkylpyrrolidine - Piperidine - Hydroxy acid - Monocyclic benzene moiety - Pyrrolidine - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrobromide - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 77 mg/mL (199.33 mM)
• 感度: light sensitive;Moisture sensitive
• DMSO（mg / mL） 最大溶解度: 77
• DMSO（mM） 最大溶解度: 199.337268302786
• 水（mg / mL） 最大溶解度: -1
• 分子量: 386.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 385.089 Da
• Monoisotopic Mass: 385.089 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3