4-Aminobicyclo[2.2.2]octane-1-carboxylic acid methyl ester - ≥98% , CAS No.135908-33-7

CAS: 135908-33-7 Cat. No.: A181289 Molecular Weight: 183.2

GRADE & PURITY ≥98%

Synonyms

HDIKFAFEMDBXOS-UHFFFAOYSA-N | SY033764 | BCP08379 | 4-amino-Bicyclo[2.2.2]octane-1-carboxylic acid Methyl ester | 4-AMINOBICYCLO[2.2.2]OCTANE-1-CARBOXYLIC ACID METHYL ESTER | DS-15841 | SCHEMBL705019 | MFCD20693756 | EN300-268751 | A1-01464 | AM85053 | FT

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

HDIKFAFEMDBXOS-UHFFFAOYSA-N | SY033764 | BCP08379 | 4-amino-Bicyclo[2.2.2]octane-1-carboxylic acid Methyl ester | 4-AMINOBICYCLO[2.2.2]OCTANE-1-CARBOXYLIC ACID METHYL ESTER | DS-15841 | SCHEMBL705019 | MFCD20693756 | EN300-268751 | A1-01464 | AM85053 | FT

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504771243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771243
• Canonical Smiles: COC(=O)C12CCC(CC1)(CC2)N
• IUPAC Name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate
• InChIKey: HDIKFAFEMDBXOS-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO2/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9/h2-7,11H2,1H3
• Isomeric SMILES: COC(=O)C12CCC(CC1)(CC2)N
• Molecular Weight: 183.2
• Reaxy-Rn: 10430809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10430809&ln=

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: Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Delta amino acid or derivatives - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic homopolycyclic 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: 183.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 183.126 Da
• Monoisotopic Mass: 183.126 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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