2-Bromo-1,4-naphthoquinone - ≥98% , CAS No.2065-37-4

CAS: 2065-37-4 Cat. No.: B168450 Molecular Weight: 237.05 EC Number: 628-013-2

GRADE & PURITY ≥98%

Synonyms

J-013492 | MFCD00629301 | AS-50048 | 2-BROMO-1,4-NAPHTHOQUINONE | 2-bromo-1,4-napthoquinone | AG-690/11959356 | Acetonitrile, morpholino- | NSC401097 | NSC-401097 | T3SMU54CXM | O10702 | 2-Brom-1,4-naphthochinon | A879516 | KJOHPBJYGGFYBJ-UHFFFAOYSA- | 3-

Storage

Room temperature

Shipped In

Normal

Overview

2-Bromo-1,4-naphthoquinone may be used in the preparation of: · benzo[f]indolequinones · 2-azido-1,4-naphthoquinone · 2-allyl-3-bromo-1,4-naphthoquinone · 2-(3-indolyl)-1,4-naphthoquinones

Specifications

Synonyms

J-013492 | MFCD00629301 | AS-50048 | 2-BROMO-1, 4-NAPHTHOQUINONE | 2-bromo-1, 4-napthoquinone | AG-690/11959356 | Acetonitrile, morpholino- | NSC401097 | NSC-401097 | T3SMU54CXM | O10702 | 2-Brom-1, 4-naphthochinon | A879516 | KJOHPBJYGGFYBJ-UHFFFAOYSA- | 3-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754889
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754889
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C=C(C2=O)Br
• IUPAC Name: 2-bromonaphthalene-1,4-dione
• InChIKey: KJOHPBJYGGFYBJ-UHFFFAOYSA-N
• INCHI: 1S/C10H5BrO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C=C(C2=O)Br
• WGK Germany: 3
• Molecular Weight: 237.05
• Reaxy-Rn: 2045429
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045429&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Quinones Aryl ketones Vinylogous halides Alpha-haloketones Vinyl bromides Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Quinone - Aryl ketone - Alpha-haloketone - Vinylogous halide - Ketone - Vinyl bromide - Vinyl halide - Bromoalkene - Haloalkene - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organic oxygen compound - Organic oxide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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THP-1 (11052 Activities)

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Associated Targets(non-human)

Papain (844 Activities)

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Cruzipain (33337 Activities)

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Carbonic anhydrase (69 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trichoplusia ni (986 Activities)

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rhodesain Rhodesain (1463 Activities)

Discover Target: rhodesain

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mtcA1 Uncharacterized protein Rv1284/MT1322 (182 Activities)

Discover Target: mtcA1

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 132℃
• Molecular Weight: 237.050 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 235.947 Da
• Monoisotopic Mass: 235.947 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 293.000
• 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