Scopolamine Methyl Nitrate - ≥98%(HPLC)(T) , CAS No.6106-46-3

CAS: 6106-46-3 Cat. No.: S161251 Formule: C₁₈H₂₄N₂O₇ Poids moléculaire: 380.4 Numéro CE: 228-065-2 PubChem CID: 657297

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

HYOSCINE METHONITRATE [MART.] | N-Methylscopolaminium-nitrat | REGID_for_CID_657297 | 3-Oxa-9-azoniatricyclo(3.3.1.02,4)nonane, 7-((2S)-3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, (1alpha,2beta,4beta,5alpha,7beta)-, nitrate (1:1) | Methylscopolaminnit

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

HYOSCINE METHONITRATE [MART.] | N-Methylscopolaminium-nitrat | REGID_for_CID_657297 | 3-Oxa-9-azoniatricyclo(3.3.1.02,4)nonane, 7-((2S)-3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, (1alpha,2beta,4beta,5alpha,7beta)-, nitrate (1:1) | Methylscopolaminnit

Spécifications et pureté

≥98%(HPLC)(T)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)(T)

Noms et identifiants

• Sourires canoniques: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]
• IUPAC Name: [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;nitrate
• InChIKey: BSQIVYOSLFLSGE-OZVSTBQFSA-N
• INCHI: 1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16-,17+;/m1./s1
• Isomères SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]
• RTECS: YM3675150
• PubChem CID: 657297
• Poids moléculaire: 380.4
• Reaxy-Rn: 11258389

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Piperidines Morpholines N-alkylpyrrolidines Tetraalkylammonium salts Organic nitrates Carboxylic acid esters Organic nitric acids Organic nitro compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Primary alcohols Amines Organopnictogen compounds Organic zwitterions Organic salts Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-hydroxy acid - Monocyclic benzene moiety - Morpholine - Oxazinane - Piperidine - Benzenoid - N-alkylpyrrolidine - Tetraalkylammonium salt - Organic nitrate - Pyrrolidine - Quaternary ammonium salt - Carboxylic acid ester - Organic nitric acid - Organic nitric acid or derivatives - Organic nitro compound - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic salt - Primary alcohol - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Cibles associées (humaines)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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FPR1 Tchem Formyl peptide receptor 1 (1372 Activities)

Discover Target: FPR1

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Mécanismes d'action

Propriétés chimiques et physiques

• Rotation spécifique [α]: -25° (C=1,H2O)
• Point de fusion (°C): 199 °C
• Poids moléculaire: 380.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 380.158 Da
• Monoisotopic Mass: 380.158 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 472.000
• 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

Références

1. Kewei Liu, Juan Zhu, Yuan Chang, Zhenzhou Lin, Zhu Shi, Xing Li, Xing Chen, Chuman Lin, Suyue Pan, Kaibin Huang.  (2021)  Attenuation of cerebral edema facilitates recovery of glymphatic system function after status epilepticus.  JCI Insight,      [PMID:34494549] [10.1172/jci.insight.151835]

2. Tingting Yang, Zhenzhou Lin, Mingjia Yu, Yongchuan Li, Jiancong Chen, Yuanchi Liu, Kaibin Huang, Suyue Pan.  (2025)  SUR1-TRPM4 Regulates Aquaporin-4 Subcellular Localization by Astrocytic Endfeet Calcium Signals Following Status Epilepticus.  GLIA,      [PMID:40631759] [10.1002/glia.70056]

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 6106-46-3, the molecular formula is C18H24N2O7, and the molecular weight is 380.4 g/mol. InChIKey BSQIVYOSLFLSGE-OZVSTBQFSA-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.