1-Amino-cyclohexanecarboxylic acid ethyl ester - ≥98% , CAS No.1664-34-2

CAS: 1664-34-2 Cat. No.: A167777 Summenformel: C₉H₁₇NO₂ Molekulargewicht: 171.24

GRADE & PURITY ≥98%

Synonyms

NSC9878 | NSC-9878 | NSC 9878 | 1-aminocyclohexanecarboxylic acid ethyl ester | 1-AMINO-CYCLOHEXANECARBOXYLIC ACID ETHYL ESTER | DTXSID30278750 | A810735 | aminocyclohexanecarboxylic acid ethyl ester | ethyl 1-aminocyclohexanecarboxylate | AB00999644-01 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

NSC9878 | NSC-9878 | NSC 9878 | 1-aminocyclohexanecarboxylic acid ethyl ester | 1-AMINO-CYCLOHEXANECARBOXYLIC ACID ETHYL ESTER | DTXSID30278750 | A810735 | aminocyclohexanecarboxylic acid ethyl ester | ethyl 1-aminocyclohexanecarboxylate | AB00999644-01 |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528754458
• Kanonisches Lächeln: CCOC(=O)C1(CCCCC1)N
• IUPAC Name: ethyl 1-aminocyclohexane-1-carboxylate
• InChIKey: KUAFMPWKUNNUEC-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO2/c1-2-12-8(11)9(10)6-4-3-5-7-9/h2-7,10H2,1H3
• Isomere SMILES: CCOC(=O)C1(CCCCC1)N
• Molekulargewicht: 171.24
• Reaxy-Rn: 2802987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Cyclohexylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Cyclohexylamine - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 171.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 171.126 Da
• Monoisotopic Mass: 171.126 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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