Acid Violet 43 - ≥97%(HPLC) , CAS No.4430-18-6

CAS: 4430-18-6 Cat. No.: A151709 Formula: C₂₁H₁₄NNaO₆S Molecular Weight: 431.39 EC Number: 224-618-7

GRADE & PURITY ≥97%(HPLC)

Synonyms

Ahcoquinone Blue IR | SCHEMBL185515 | DTXSID6041717 | G5UX3K0728 | ACID VIOLET 43 [INCI] | Alizarine Violanol R | Alizarine Irisol R | Alizarine Light Violet B | Alizarine Purple RS | Alizarine Violet NR | C.I. 60730 | AS-17138 | FT-0670284 | Acid Violet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ahcoquinone Blue IR | SCHEMBL185515 | DTXSID6041717 | G5UX3K0728 | ACID VIOLET 43 [INCI] | Alizarine Violanol R | Alizarine Irisol R | Alizarine Light Violet B | Alizarine Purple RS | Alizarine Violet NR | C.I. 60730 | AS-17138 | FT-0670284 | Acid Violet

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

Pubchem Sid

488200443

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200443

Canonical Smiles

CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

IUPAC Name

sodium;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

InChIKey

GTKIEPUIFBBXJQ-UHFFFAOYSA-M

INCHI

1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1

Isomeric SMILES

CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

Molecular Weight

431.39

Reaxy-Rn

8817464

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8817464&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: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aminotoluenes Aniline and substituted anilines Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Primary aromatic amines Organosulfonic acids Vinylogous amides Sulfonyls Vinylogous acids Secondary amines Hydrocarbon derivatives Organic sodium salts Organic oxides Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Aminotoluene - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Primary aromatic amine - Vinylogous acid - Vinylogous amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Organic alkali metal salt - Secondary amine - Organic salt - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic sodium salt - Organic oxygen compound - Organic cation - 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

Chemical and Physical Properties

• Molecular Weight: 431.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 431.044 Da
• Monoisotopic Mass: 431.044 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 768.000
• 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: 2

XLogP3

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4430-18-6, the molecular formula is C21H14NNaO6S, and the molecular weight is 431.39 g/mol. InChIKey GTKIEPUIFBBXJQ-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.