Methyl 3-amino-5-hydroxybenzoate - ≥96% , CAS No.67973-80-2

CAS: 67973-80-2 Cat. No.: M185987 Molecular Weight: 167.16 EC Number: 813-005-5

GRADE & PURITY ≥96%

Synonyms

Benzoic acid, 3-amino-5-hydroxy-, methyl ester | MFCD09263220 | FT-0704933 | PS-3567 | Methyl3-amino-5-hydroxybenzoate | DTXSID70498278 | 3-amino-5-hydroxybenzoic acid methyl ester | 3-amino-5-hydroxy-benzoic acid methyl ester | AC-2630 | SY002343 | AKOS0

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 3-amino-5-hydroxy-, methyl ester | MFCD09263220 | FT-0704933 | PS-3567 | Methyl3-amino-5-hydroxybenzoate | DTXSID70498278 | 3-amino-5-hydroxybenzoic acid methyl ester | 3-amino-5-hydroxy-benzoic acid methyl ester | AC-2630 | SY002343 | AKOS0

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)O)N
• IUPAC Name: methyl 3-amino-5-hydroxybenzoate
• InChIKey: DMNGQQIFOZYIRA-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,9H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)O)N
• Molecular Weight: 167.16
• Reaxy-Rn: 4980480
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4980480&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives m-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Aminobenzoic acid or derivatives - M-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

• Melt Point(°C): 124.5 °C
• Molecular Weight: 167.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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