7-Anilino-4-hydroxy-2-naphthalenesulfonic Acid - ≥95% , CAS No.119-40-4

CAS: 119-40-4 Cat. No.: A151600 Molecular Weight: 315.34 EC Number: 204-320-3

GRADE & PURITY ≥95%

Synonyms

NSC37153 | NSC-37153 | Tox21_301802 | 7-Anilino-4-hydroxynaphthalene-2-sulphonic acid | 2-ANILINO-5-HYDROXY-7-NAPHTHALENESULFONIC ACID | AS-49339 | NSC1745 | NSC-1745 | DTXSID0044787 | 6-(PHENYLAMINO)-1-NAPHTHOL-3-SULFONIC ACID | 4-Hydroxy-7-(phenylamino)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC37153 | NSC-37153 | Tox21_301802 | 7-Anilino-4-hydroxynaphthalene-2-sulphonic acid | 2-ANILINO-5-HYDROXY-7-NAPHTHALENESULFONIC ACID | AS-49339 | NSC1745 | NSC-1745 | DTXSID0044787 | 6-(PHENYLAMINO)-1-NAPHTHOL-3-SULFONIC ACID | 4-Hydroxy-7-(phenylamino)

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183894
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183894
• Canonical Smiles: C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
• IUPAC Name: 7-anilino-4-hydroxynaphthalene-2-sulfonic acid
• InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
• Molecular Weight: 315.34
• Reaxy-Rn: 2704707
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2704707&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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HeLa (62764 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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PIP4K2A Tbio Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha (1501 Activities)

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PGK1 Tchem Phosphoglycerate kinase (287 Activities)

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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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Associated Targets(non-human)

tat Human immunodeficiency virus type 1 Tat protein (75 Activities)

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ORF 73 (309 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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nadD Probable nicotinate-nucleotide adenylyltransferase (504 Activities)

Discover Target: nadD

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 315.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.057 Da
• Monoisotopic Mass: 315.057 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 469.000
• 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. Langjun Zhou, Yuling Hu, Gongke Li.  (2016)  Conjugated Microporous Polymers with Built-In Magnetic Nanoparticles for Excellent Enrichment of Trace Hydroxylated Polycyclic Aromatic Hydrocarbons in Human Urine.  ANALYTICAL CHEMISTRY,      [PMID:27282655] [10.1021/acs.analchem.6b01708]