exo-6-Hydroxytropinone - ≥98% , CAS No.5932-53-6

CAS: 5932-53-6 Cat. No.: E121630 Fórmula: C₈H₁₃NO₂ Peso molecular: 155.19 Beilstein Registry Number: 21(5)12,70 Número EC: 227-677-7

GRADE & PURITY ≥98%

Synonyms

A832268 | exo-6-Hydroxytropinone, 99% | 8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, (1R,5R,6S)-rel- | M1121_000 | W-105329 | NCGC00016663-01 | (1R,5R,6S)-rel-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one | exo-6-Hydroxytropinone | 6-BETA-HYDR

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A832268 | exo-6-Hydroxytropinone, 99% | 8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, (1R,5R,6S)-rel- | M1121_000 | W-105329 | NCGC00016663-01 | (1R,5R,6S)-rel-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one | exo-6-Hydroxytropinone | 6-BETA-HYDR

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195850
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195850
• Sonrisas canónicas: CN1C2CC(C1CC(=O)C2)O
• IUPAC Name: (1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• InChIKey: UOHSTKWPZWFYTF-ARDNSNSESA-N
• INCHI: 1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5-,7+,8-/m0/s1
• Isómeros SMILES: CN1[C@@H]2C[C@@H]([C@H]1CC(=O)C2)O
• WGK Alemania: 3
• Peso molecular: 155.19
• Beilstein: 21(5)12,70
• Reaxy-Rn: 121865
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121865&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Piperidinones N-alkylpyrrolidines Trialkylamines Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Piperidinone - Piperidine - N-alkylpyrrolidine - Cyclic alcohol - Pyrrolidine - 1,2-aminoalcohol - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 123°C
• Peso molecular: 155.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.095 Da
• Monoisotopic Mass: 155.095 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 5932-53-6, the molecular formula is C8H13NO2, and the molecular weight is 155.19 g/mol. InChIKey UOHSTKWPZWFYTF-ARDNSNSESA-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.