Methyl4-(amino(cyclopropyl)methyl)benzoate - ≥95% , CAS No.1196118-94-1

CAS: 1196118-94-1 Cat. No.: M670125 Molecular Weight: 205.25

GRADE & PURITY ≥95%

Synonyms

SCHEMBL371247 | Methyl4-(amino(cyclopropyl)methyl)benzoate | Methyl 4-(amino(cyclopropyl)methyl)benzoate

Storage

Room temperature

Specifications

Synonyms

SCHEMBL371247 | Methyl4-(amino(cyclopropyl)methyl)benzoate | Methyl 4-(amino(cyclopropyl)methyl)benzoate

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C(C2CC2)N
• IUPAC Name: methyl 4-[amino(cyclopropyl)methyl]benzoate
• InChIKey: XYRHXEYPJZRFMU-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c1-15-12(14)10-6-4-9(5-7-10)11(13)8-2-3-8/h4-8,11H,2-3,13H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C(C2CC2)N
• Molecular Weight: 205.25
• Reaxy-Rn: 21016849
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21016849&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Aralkylamines Methyl esters Amino acids and derivatives Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aralkylamine - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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