2-Amino-5-bromo-3-methoxybenzoic acid - ≥95% , CAS No.864293-44-7

CAS: 864293-44-7 Cat. No.: A195399 Molecular Weight: 246.06 EC Number: 850-673-7

GRADE & PURITY ≥95%

Synonyms

EN300-152755 | 2-amino-5-bromo-3-methoxybenzoic acid | YSBGYQUUOKRQAT-UHFFFAOYSA-N | SCHEMBL1319775 | 2-Amino-5-bromo-3-methoxybenzoicacid | Benzoic acid, 2-amino-5-bromo-3-methoxy- | DTXSID80670386 | 2-Amino-5-bromo-3-methoxybenzoic | AKOS016007154 | SY1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-152755 | 2-amino-5-bromo-3-methoxybenzoic acid | YSBGYQUUOKRQAT-UHFFFAOYSA-N | SCHEMBL1319775 | 2-Amino-5-bromo-3-methoxybenzoicacid | Benzoic acid, 2-amino-5-bromo-3-methoxy- | DTXSID80670386 | 2-Amino-5-bromo-3-methoxybenzoic | AKOS016007154 | SY1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201191
• Canonical Smiles: COC1=CC(=CC(=C1N)C(=O)O)Br
• IUPAC Name: 2-amino-5-bromo-3-methoxybenzoic acid
• InChIKey: YSBGYQUUOKRQAT-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO3/c1-13-6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• Isomeric SMILES: COC1=CC(=CC(=C1N)C(=O)O)Br
• Molecular Weight: 246.06
• Reaxy-Rn: 15583939
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15583939&ln=

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: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Methoxyanilines Aminophenyl ethers Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Aminophenyl ether - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - 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: 246.060 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.969 Da
• Monoisotopic Mass: 244.969 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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