Supinine , CAS No.551-58-6

CAS: 551-58-6 Cat. No.: S1314907 PubChem CID: 108053

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
• IUPAC Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• InChIKey: DRVWTOSBCBKXOR-ZLDLUXBVSA-N
• INCHI: 1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
• Isomere SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
• Alternative CAS-Nummer: 551-58-6
• PubChem CID: 108053
• MeSH-Eintrag: spinin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Pyrrolizines Beta hydroxy acids and derivatives Fatty acid esters N-alkylpyrrolidines Tertiary alcohols Pyrrolines Trialkylamines Secondary alcohols 1,2-diols Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alkaloid or derivatives - Pyrrolizine - Beta-hydroxy acid - Fatty acid ester - Hydroxy acid - Fatty acyl - N-alkylpyrrolidine - Pyrrolidine - Tertiary alcohol - Pyrroline - 1,2-diol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• External Descriptors: Pyrrolizidine 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 283.360 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 283.178 Da
• Monoisotopic Mass: 283.178 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• 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

Häufig gestellte Fragen

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 551-58-6. InChIKey DRVWTOSBCBKXOR-ZLDLUXBVSA-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.