Octahydro-quinolizine-1-carboxylic acid - ≥98% , CAS No.90978-66-8

CAS: 90978-66-8 Cat. No.: O1006783 Molecular Weight: 183.250

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN2CCCC(C2C1)C(=O)O
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
• InChIKey: ZYQJGZAVMHNFNY-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13)
• Molecular Weight: 183.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Lupin alkaloids
      • Subclass Lupinine-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Lupinine-type alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Lupinine-type alkaloids
• Alternative Parents: Quinolizines Quinolizidines Piperidinecarboxylic acids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Lupinine - Quinolizidine - Quinolizine - Piperidinecarboxylic acid - Piperidine - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as lupinine-type alkaloids. These are lupin alkaloids with a structure based on the lupinine skeleton, which is a bicyclic compound consisting of a quinolizidine.
• 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: 183.250 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 183.126 Da
• Monoisotopic Mass: 183.126 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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