Anisodine hydrobromide - ≥95% , CAS No.76822-34-9

CAS: 76822-34-9 Cat. No.: A994608 Molecular Weight: 400.26 EC Number: 683-237-8 PubChem CID: 11972243

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br
• IUPAC Name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate;hydrobromide
• InChIKey: GJPDCORRBGIJOP-KALLRANASA-N
• INCHI: 1S/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11?,12-,13+,14-,15+,17-;/m1./s1
• Isomeric SMILES: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O.Br
• PubChem CID: 11972243
• Molecular Weight: 400.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Piperidines N-alkylpyrrolidines Morpholines Benzene and substituted derivatives Tertiary alcohols Trialkylamines 1,2-diols Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Epoxides Dialkyl ethers Carbonyl compounds Hydrobromides Hydrocarbon derivatives Aromatic alcohols Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-hydroxy acid - Monocyclic benzene moiety - Morpholine - Oxazinane - Piperidine - N-alkylpyrrolidine - Benzenoid - Tertiary alcohol - Pyrrolidine - 1,2-diol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Carbonyl group - Organic nitrogen compound - Hydrobromide - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Molecular Weight: 400.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 399.068 Da
• Monoisotopic Mass: 399.068 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 462.000
• 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

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