3-Bromo-5-hydroxy-4-methoxybenzoic acid - ≥97% , CAS No.52783-66-1

CAS: 52783-66-1 Cat. No.: B727196 Formula: C₈H₇BrO₄ Peso molecolare: 247.05 PubChem CID: 12928010

QUALITÀ & PUREZZA ≥97%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

COC1=C(C=C(C=C1Br)C(=O)O)O

IUPAC Name

3-bromo-5-hydroxy-4-methoxybenzoic acid

InChIKey

XKPMZMJYQDNWDG-UHFFFAOYSA-N

INCHI

1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)

Isomeri SMILES

COC1=C(C=C(C=C1Br)C(=O)O)O

PubChem CID

12928010

Peso molecolare

247.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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 Halobenzoic acids Methoxyphenols Hydroxybenzoic acid derivatives Benzoic acids Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes M-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - 3-halophenol - Phenoxy compound - 3-bromophenol - Benzoyl - Phenol ether - Anisole - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Bromobenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Aryl halide - Aryl bromide - Ether - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

COMT Tclin Catechol O-methyltransferase (404 Activities)

Discover Target: COMT

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TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

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BGC-823 (3035 Activities)

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HCT-8 (3484 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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Obiettivi associati (non umani)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Candida albicans (78123 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 247.040 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.953 Da
• Monoisotopic Mass: 245.953 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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