2-[exo-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;hemi(oxalic acid) - ≥97% , CAS No.2199982-74-4

CAS: 2199982-74-4 Cat. No.: N632095 PubChem CID: 86811209

GRADE & PURITY ≥97%

Synonyms

1523530-64-4 | exo-3-Oxa-9-aza-bicyclo[3.3.1]nonane-7-acetic acid hemioxalate | 2199982-74-4 | 2-(Exo-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetic acid compound with oxalic acid (2:1) | bis(2-[exo-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid) | oxalic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1523530-64-4 | exo-3-Oxa-9-aza-bicyclo[3.3.1]nonane-7-acetic acid hemioxalate | 2199982-74-4 | 2-(Exo-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetic acid compound with oxalic acid (2:1) | bis(2-[exo-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid) | oxalic ac

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CC2COCC1N2)CC(=O)O.C1C(CC2COCC1N2)CC(=O)O.C(=O)(C(=O)O)O
• IUPAC Name: 2-[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;oxalic acid
• InChIKey: CAJQDXJNPIRJSX-VUYDLAGASA-N
• INCHI: 1S/2C9H15NO3.C2H2O4/c2*11-9(12)3-6-1-7-4-13-5-8(2-6)10-7;3-1(4)2(5)6/h2*6-8,10H,1-5H2,(H,11,12);(H,3,4)(H,5,6)/t2*6?,7-,8+
• Isomeric SMILES: C1[C@@H]2COC[C@@H](N2)CC1CC(=O)O.C1[C@@H]2COC[C@@H](N2)CC1CC(=O)O.C(=O)(C(=O)O)O
• PubChem CID: 86811209

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Piperidines Morpholines Dicarboxylic acids and derivatives Amino acids Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Delta amino acid or derivatives - Dicarboxylic acid or derivatives - Morpholine - Oxazinane - Piperidine - Amino acid - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Oxacycle - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 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: 460.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 460.206 Da
• Monoisotopic Mass: 460.206 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 3

XLogP3