Methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride - ≥97% , CAS No.135908-43-9

CAS: 135908-43-9 Cat. No.: M190698 Molecular Weight: 219.71 EC Number: 870-875-9

GRADE & PURITY ≥97%

Synonyms

A1-01535 | SB13283 | Methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride | SY112226 | SCHEMBL1932989 | EN300-7354013 | AKOS016005633 | Z1741980893 | PLYVYQNMLHQMCW-UHFFFAOYSA-N | A886917 | SY105822 | DTXSID30736628 | AS-30794 | METHYL 4-AMINOBI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A1-01535 | SB13283 | Methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate hydrochloride | SY112226 | SCHEMBL1932989 | EN300-7354013 | AKOS016005633 | Z1741980893 | PLYVYQNMLHQMCW-UHFFFAOYSA-N | A886917 | SY105822 | DTXSID30736628 | AS-30794 | METHYL 4-AMINOBI

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C12CCC(CC1)(CC2)N.Cl
• IUPAC Name: methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
• InChIKey: PLYVYQNMLHQMCW-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO2.ClH/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,11H2,1H3;1H
• Isomeric SMILES: COC(=O)C12CCC(CC1)(CC2)N.Cl
• Molecular Weight: 219.71
• Reaxy-Rn: 18351176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18351176&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: Quaternary ammonium salts Methyl esters Monocarboxylic acids and derivatives Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Delta amino acid or derivatives - Quaternary ammonium salt - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Carbonyl group - Organic salt - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organic cation - 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: 219.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.103 Da
• Monoisotopic Mass: 219.103 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• 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: 2

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