1-(Aminomethyl)-cyclopropanecarboxylic acid ethyl ester - ≥95% , CAS No.400840-94-0

CAS: 400840-94-0 Cat. No.: A184318 Molecular Weight: 143.2

GRADE & PURITY ≥95%

Synonyms

AYTOKAZVIPSHHI-UHFFFAOYSA-N | AS-31227 | Ethyl1-(aminomethyl)cyclopropane-1-carboxylate | AKOS005174864 | MFCD06212652 | DTXSID80467157 | ETHYL 1-(AMINOMETHYL)CYCLOPROPANECARBOXYLATE | Cyclopropanecarboxylic acid, 1-(aminomethyl)-, ethyl ester | A873464 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AYTOKAZVIPSHHI-UHFFFAOYSA-N | AS-31227 | Ethyl1-(aminomethyl)cyclopropane-1-carboxylate | AKOS005174864 | MFCD06212652 | DTXSID80467157 | ETHYL 1-(AMINOMETHYL)CYCLOPROPANECARBOXYLATE | Cyclopropanecarboxylic acid, 1-(aminomethyl)-, ethyl ester | A873464 |

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197540
• Canonical Smiles: CCOC(=O)C1(CC1)CN
• IUPAC Name: ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
• InChIKey: AYTOKAZVIPSHHI-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-5,8H2,1H3
• Isomeric SMILES: CCOC(=O)C1(CC1)CN
• Molecular Weight: 143.2
• Reaxy-Rn: 14404068
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14404068&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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Cyclopropanecarboxylic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 143.180 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 143.095 Da
• Monoisotopic Mass: 143.095 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• 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