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

CAS: 116-81-4 Cat. No.: B132357 分子式: C₁₄H₈BrNO₅S 分子量: 382.19 EC番号: 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

同義語

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

仕様と純度

≥90%

保管条件

Room temperature

入荷

Normal

純度

≥90%

名前と識別子

• パブケム・シド: 528773021
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/528773021
• カノニカル・スマイル: 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)
• 異性体SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br
• 分子量: 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
    • 分類 Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

NCI-H157 (619 Activities)

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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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 280°C
• 分子量: 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