Scopolamine N-oxide , CAS No.97-75-6

CAS: 97-75-6 Cat. No.: S357879 Formula: C₁₇H₂₁NO₅ Peso molecolare: 319.35 PubChem CID: 1258

Synonyms

DTXSID201338440 | AKOS030254839 | hyoscine-N-oxide | 9-Methyl-9-oxido-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl tropate | SCHEMBL221059 | 1219532-34-9 | 9-hydroxy-9-methyl-3-oxa-95-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate | 7-((3-Hydroxy-2-phenylpropanoy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

DTXSID201338440 | AKOS030254839 | hyoscine-N-oxide | 9-Methyl-9-oxido-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl tropate | SCHEMBL221059 | 1219532-34-9 | 9-hydroxy-9-methyl-3-oxa-95-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate | 7-((3-Hydroxy-2-phenylpropanoy

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Sorrisi canonici

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

IUPAC Name

(9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate

InChIKey

GSYQNAMOFFWAPF-UHFFFAOYSA-N

INCHI

1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

Isomeri SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

PubChem CID

1258

Peso molecolare

319.35

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 Trialkyl amine oxides Carboxylic acid esters Azacyclic compounds Trisubstituted amine oxides and derivatives Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organopnictogen compounds Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-hydroxy acid - Monocyclic benzene moiety - Morpholine - Oxazinane - Piperidine - N-alkylpyrrolidine - Benzenoid - Trialkyl amine oxide - Pyrrolidine - Carboxylic acid ester - N-oxide - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Trisubstituted n-oxide - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Primary alcohol - Organopnictogen compound - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 95-98° C
• Peso molecolare: 319.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 319.142 Da
• Monoisotopic Mass: 319.142 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How is this product shipped?

This product ships in an insulated container with ice pads. 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 97-75-6, the molecular formula is C17H21NO5, and the molecular weight is 319.35 g/mol. InChIKey GSYQNAMOFFWAPF-UHFFFAOYSA-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.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.