3,4-Dihydroxy-5-nitrobenzoic Acid - ≥95% , CAS No.84211-30-3

CAS: 84211-30-3 Cat. No.: C356711 Summenformel: C₇H₅NO₆ Molekulargewicht: 199.12

GRADE & PURITY ≥95%

Synonyms

3,4-Dihydroxy-5-nitrobenzoicAcid | Benzoic acid, 3,4-dihydroxy-5-nitro- | FT-0778215 | AKOS016347771 | A864162 | BDBM50017858 | MFCD00872080 | SY326969 | 3,4-Dihydroxy-5-nitrobenzoic Acid | 3,4-dihydroxy-5-nit-robenzoic acid | 3,4-Dihydroxy-5-nitro-benzoi

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Application
It is a useful synthetic intermediate in the synthesis of Entacapone (E558500); a peripherally selective inhibitor of catechol-O-methyltransferase (COMT). Also an antiparkinsonian.

Specifications

Synonyme

3,4-Dihydroxy-5-nitrobenzoicAcid | Benzoic acid, 3,4-dihydroxy-5-nitro- | FT-0778215 | AKOS016347771 | A864162 | BDBM50017858 | MFCD00872080 | SY326969 | 3,4-Dihydroxy-5-nitrobenzoic Acid | 3,4-dihydroxy-5-nit-robenzoic acid | 3,4-Dihydroxy-5-nitro-benzoi

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

508808651

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808651

Kanonisches Lächeln

C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C(=O)O

IUPAC Name

3,4-dihydroxy-5-nitrobenzoic acid

InChIKey

HDPSONAKHMNQPA-UHFFFAOYSA-N

INCHI

1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)

Isomere SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C(=O)O

Molekulargewicht

199.12

Reaxy-Rn

5434073

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5434073&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Hydroxybenzoic acid derivatives Nitrophenols Benzoic acids Nitrobenzenes Benzoyl derivatives Catechols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Dihydroxybenzoic acid - Hydroxybenzoic acid - Nitrophenol - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic nitro compound - C-nitro compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Hygroscopic
• Schmelzpunkt (°C): >222ºC (dec.)
• Molekulargewicht: 199.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 199.012 Da
• Monoisotopic Mass: 199.012 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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