Ethyl 2-amino-1-cyclopentene-1-carboxylate - ≥95% , CAS No.7149-18-0

CAS: 7149-18-0 Cat. No.: E186202 Molecular Weight: 155.2 EC Number: 696-381-1

GRADE & PURITY ≥95%

Synonyms

NSC52925 | NSC-52925 | 2-Amino-cyclopent-1-enecarboxylic acid ethyl ester | ethyl 2-aminocyclopentene-1-carboxylate | J-508039 | AB04907 | Ethyl 2-amino-1-cyclopentene-1-carboxylate, AldrichCPR | DTXSID10287860 | Ethyl 2-amino-1-cyclopentene-1-carboxylate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC52925 | NSC-52925 | 2-Amino-cyclopent-1-enecarboxylic acid ethyl ester | ethyl 2-aminocyclopentene-1-carboxylate | J-508039 | AB04907 | Ethyl 2-amino-1-cyclopentene-1-carboxylate, AldrichCPR | DTXSID10287860 | Ethyl 2-amino-1-cyclopentene-1-carboxylate

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(CCC1)N
• IUPAC Name: ethyl 2-aminocyclopentene-1-carboxylate
• InChIKey: FMEHILPGLKGSCA-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h2-5,9H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(CCC1)N
• Molecular Weight: 155.2
• Reaxy-Rn: 1447776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1447776&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Vinylogous amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Vinylogous amides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous amides
• Alternative Parents: Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous amides. These are organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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: 155.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.095 Da
• Monoisotopic Mass: 155.095 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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