6-Bromo-2-hydroxy-3-methoxybenzaldehyde - ≥98%(GC) , CAS No.20035-41-0

CAS: 20035-41-0 Cat. No.: B153189 Molecular Weight: 231.05 EC Number: 627-492-5

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-6498200 | J-012961 | SCHEMBL424251 | 6-Bromo-2-hydroxy-3-methoxybenzaldehyde, 98% | FT-0637938 | J-510172 | DS-5266 | B1487 | InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3 | HMS3749C11 | AC-9213 | BDBM110974 | 3-methoxy-6-bromosalicyla

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

6-Bromo-2-hydroxy-3-methoxybenzaldehyde is a bromobenzaldehyde derivative.It participates in the synthesis of (±)-norannuradhapurine. Its crystals exhibit monoclinic crystal system and space group P21/n.

Specifications

Synonyms

EN300-6498200 | J-012961 | SCHEMBL424251 | 6-Bromo-2-hydroxy-3-methoxybenzaldehyde, 98% | FT-0637938 | J-510172 | DS-5266 | B1487 | InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4, 11H, 1H3 | HMS3749C11 | AC-9213 | BDBM110974 | 3-methoxy-6-bromosalicyla

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504758201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758201
• Canonical Smiles: COC1=C(C(=C(C=C1)Br)C=O)O
• IUPAC Name: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
• InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
• Isomeric SMILES: COC1=C(C(=C(C=C1)Br)C=O)O
• WGK Germany: 3
• Molecular Weight: 231.05
• Reaxy-Rn: 2047320
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047320&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Methoxybenzenes M-bromophenols Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Aryl bromides Vinylogous halides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - 3-halophenol - 3-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Bromobenzene - Aryl-aldehyde - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Vinylogous acid - Ether - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Associated Targets(Human)

ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)

Discover Target: ERN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Neisseria gonorrhoeae (1461 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 103 °C
• Molecular Weight: 231.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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