Bromamine Acid - ≥90% , CAS No.116-81-4

CAS: 116-81-4 Cat. No.: B132357 Molecular Weight: 382.19 EC Number: 204-159-9

GRADE & PURITY ≥90%

Synonyms

1-AMINO-4-BROMOANTHRAQUINONE-2-SULFONIC ACID | 1-amino-4-bromo-anthraquinone-2-sulphonic acid | 1-Amino-4-Bromoanthraquinone-2-Sulphonic Acid | MFCD00035694 | NSC7574 | NSC-7574 | 2-ANTHRAQUINONESULFONIC ACID, 1-AMINO-4-BROMO- | 1-amino-4-bromo-9,10-dioxo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-AMINO-4-BROMOANTHRAQUINONE-2-SULFONIC ACID | 1-amino-4-bromo-anthraquinone-2-sulphonic acid | 1-Amino-4-Bromoanthraquinone-2-Sulphonic Acid | MFCD00035694 | NSC7574 | NSC-7574 | 2-ANTHRAQUINONESULFONIC ACID, 1-AMINO-4-BROMO- | 1-amino-4-bromo-9, 10-dioxo

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br
• IUPAC Name: 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
• InChIKey: QZZSAWGVHXXMID-UHFFFAOYSA-N
• INCHI: 1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br
• Molecular Weight: 382.19
• Reaxy-Rn: 2169372
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2169372&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Aryl bromides Vinylogous halides Vinylogous amides Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Aryl bromide - Aryl halide - Vinylogous amide - Vinylogous halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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)

NCI-H157 (619 Activities)

Explore this target

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

HCEC (18 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 280°C
• Molecular Weight: 382.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 380.931 Da
• Monoisotopic Mass: 380.931 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 601.000
• 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

References

1. Yuanyuan Song, Ziqi Wang, Yijing Long, Yang Mao, Feng Jiang, Yuanyuan Lu.  (2022)  2-Alkyl-anthraquinones inhibit Candida albicans biofilm via inhibiting the formation of matrix and hyphae.  RESEARCH IN MICROBIOLOGY,      [PMID:35550403] [10.1016/j.resmic.2022.103955]

2. Tingye Gu, Qing Guo, Dongming Qi, Pu Gao, Weiguo Chen, Zhihua Cui, Sateesh Bandaru.  (2025)  Synthesis of carboxylic acid N-hydroxysuccinimidyl ester dyes and their reactive dyeing on silk fibroin.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2025.112696]