Methyl trans-4-Aminocyclohexanecarboxylate Hydrochloride - ≥97% , CAS No.61367-07-5

CAS: 61367-07-5 Cat. No.: M139083 Molecular Weight: 193.67 EC Number: 801-597-8

GRADE & PURITY ≥97%

Synonyms

SY022826 | trans-4-Aminocyclohexanecarboxylic Acid Methyl Ester Hydrochloride | trans-4-Amino-cyclohexanecarboxylic acid methyl ester hydrochloride | AKOS027322522 | methyl trans-4-aminocyclohexane carboxylate hydrochloride | METHYL TRANS-4-AMINOCYCLOHEXA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY022826 | trans-4-Aminocyclohexanecarboxylic Acid Methyl Ester Hydrochloride | trans-4-Amino-cyclohexanecarboxylic acid methyl ester hydrochloride | AKOS027322522 | methyl trans-4-aminocyclohexane carboxylate hydrochloride | METHYL TRANS-4-AMINOCYCLOHEXA

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CCC(CC1)N.Cl
• IUPAC Name: methyl 4-aminocyclohexane-1-carboxylate;hydrochloride
• InChIKey: NHAYDXCUCXRAMF-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2.ClH/c1-11-8(10)6-2-4-7(9)5-3-6;/h6-7H,2-5,9H2,1H3;1H
• Isomeric SMILES: COC(=O)C1CCC(CC1)N.Cl
• Molecular Weight: 193.67
• Reaxy-Rn: 13683129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13683129&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: Cyclohexylamines Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Cyclohexylamine - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Amine - Hydrochloride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic homomonocyclic 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: 193.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.087 Da
• Monoisotopic Mass: 193.087 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 139.000
• 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

XLogP3