Tropinone - ≥99% , CAS No.532-24-1

CAS: 532-24-1 Cat. No.: T100904 Molecular Weight: 139.19 Beilstein Registry Number: 2329 EC Number: 208-530-6 PubChem CID: 79038

GRADE & PURITY ≥99%

Synonyms

Tropanone | 8-methyl-8-aza-bicyclo[3.2.1]octan-3-one | 8-methyl-8-azabicyclo-[3.2.1]octan-3-one | 8-methyl-8-azabicyclo[3.2.1]-octan-3-one | 8-Methyl-8-azabicyclo[3.2.1]octan-3-one | AKOS009156701 | AC-1978 | 1alphaH,5alphaH-Tropan-3-one | 3-Tropinone | C

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

application：

Tropinone (3-Tropinone) is an alkaloid used for an intermediate in synthesis of atropine sulfate.

Specifications

Synonyms

Tropanone | 8-methyl-8-aza-bicyclo[3.2.1]octan-3-one | 8-methyl-8-azabicyclo-[3.2.1]octan-3-one | 8-methyl-8-azabicyclo[3.2.1]-octan-3-one | 8-Methyl-8-azabicyclo[3.2.1]octan-3-one | AKOS009156701 | AC-1978 | 1alphaH, 5alphaH-Tropan-3-one | 3-Tropinone | C

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755336
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755336
• Canonical Smiles: CN1C2CCC1CC(=O)C2
• IUPAC Name: 8-methyl-8-azabicyclo[3.2.1]octan-3-one
• InChIKey: QQXLDOJGLXJCSE-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
• Isomeric SMILES: CN1C2CCC1CC(=O)C2
• WGK Germany: 3
• PubChem CID: 79038
• Molecular Weight: 139.19
• Beilstein: 2329
• Reaxy-Rn: 2329

Taxonomic Classification

Taxonomy Tree

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

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

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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive；Heat sensitive
• Flash Point(°F): 194 °F
• Flash Point(°C): 90℃
• Boil Point(°C): 113°C
• Melt Point(°C): 42°C
• Molecular Weight: 139.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 139.1 Da
• Monoisotopic Mass: 139.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yixiang Li, Yajun Bai, Tai-Ping Fan, Xiaohui Zheng, Yujie Cai.  (2021)  Characterization of a putative tropinone reductase from Tarenaya hassleriana with a broad substrate specificity.  BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY,  69  (6): (2530-2539).  [PMID:34902878] [10.1002/bab.2302]