2-Amino-5-fluoro-4-methoxybenzoic acid - ≥95% , CAS No.1363380-91-9

CAS: 1363380-91-9 Cat. No.: A770873 Peso molecular: 185.15 Número EC: 818-845-6 PubChem CID: 72207798

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C(=C1)N)C(=O)O)F
• IUPAC Name: 2-amino-5-fluoro-4-methoxybenzoic acid
• InChIKey: NKAKHMMHWPAUDK-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3H,10H2,1H3,(H,11,12)
• Isómeros SMILES: COC1=C(C=C(C(=C1)N)C(=O)O)F
• PubChem CID: 72207798
• Peso molecular: 185.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Aminophenyl ethers Methoxyanilines Benzoic acids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-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 - Fluorobenzene - Aryl fluoride - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Primary amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 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

Propiedades químicas y físicas

• Peso molecular: 185.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 185.049 Da
• Monoisotopic Mass: 185.049 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