Methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate - ≥95% , CAS No.214470-59-4

CAS: 214470-59-4 Cat. No.: M1028135 Molecular Weight: 273.710

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C(=O)OC)N)OCCCCl
• IUPAC Name: methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
• InChIKey: MWAMTEYWDWYKQO-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClNO4/c1-16-10-6-8(12(15)17-2)9(14)7-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3
• Molecular Weight: 273.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous amides Methyl esters Amino acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Alkyl chlorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoate ester - Aminobenzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Benzoyl - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Methoxybenzene - Anisole - Alkyl aryl ether - Methyl ester - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• 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: 273.710 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 273.077 Da
• Monoisotopic Mass: 273.077 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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