methyl trans-4-(methylamino)cyclohexanecarboxylate hydrochloride - ≥97% , CAS No.146447-21-4

CAS: 146447-21-4 Cat. No.: M637654 PubChem CID: 21462754

GRADE & PURITY ≥97%

Synonyms

146447-21-4 | trans-Methyl 4-(methylamino)cyclohexanecarboxylate hydrochloride | methyl trans-4-(methylamino)cyclohexanecarboxylate hydrochloride | methyl 4-(methylamino)cyclohexane-1-carboxylate hydrochloride | methyl 4-(methylamino)cyclohexane-1-carboxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

146447-21-4 | trans-Methyl 4-(methylamino)cyclohexanecarboxylate hydrochloride | methyl trans-4-(methylamino)cyclohexanecarboxylate hydrochloride | methyl 4-(methylamino)cyclohexane-1-carboxylate hydrochloride | methyl 4-(methylamino)cyclohexane-1-carboxy

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: CNC1CCC(CC1)C(=O)OC.Cl
• IUPAC Name: methyl 4-(methylamino)cyclohexane-1-carboxylate;hydrochloride
• InChIKey: MNCVKHSSYUYIRI-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO2.ClH/c1-10-8-5-3-7(4-6-8)9(11)12-2;/h7-8,10H,3-6H2,1-2H3;1H
• Isomeric SMILES: CNC1CCC(CC1)C(=O)OC.Cl
• PubChem CID: 21462754

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 Dialkylamines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Cyclohexylamine - Methyl ester - Carboxylic acid ester - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - 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: 207.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.103 Da
• Monoisotopic Mass: 207.103 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• 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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