6-Dimethylamino-4-hydroxynaphthalene-2-sulphonic acid , CAS No.6259-50-3

CAS: 6259-50-3 Cat. No.: D667981 Peso molecular: 267.3 Número EC: 228-404-4

Synonyms

6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid | 6-Dimethylamino-4-hydroxy-2-naphthalenesulfonic acid | 6-Dimethylamino-4-hydroxynaphthalene-2-sulphonic acid | MLS002638055 | 2-Naphthalenesulfonic acid, 6-(dimethylamino)-4-hydroxy- | SMR001547551

Storage

Room temperature

Specifications

Sinónimos

6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid | 6-Dimethylamino-4-hydroxy-2-naphthalenesulfonic acid | 6-Dimethylamino-4-hydroxynaphthalene-2-sulphonic acid | MLS002638055 | 2-Naphthalenesulfonic acid, 6-(dimethylamino)-4-hydroxy- | SMR001547551

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: -0.1

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC2=C(C=C(C=C2C=C1)S(=O)(=O)O)O
• IUPAC Name: 6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid
• InChIKey: LRPIENHBUQIGPP-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4S/c1-13(2)9-4-3-8-5-10(18(15,16)17)7-12(14)11(8)6-9/h3-7,14H,1-2H3,(H,15,16,17)
• Isómeros SMILES: CN(C)C1=CC2=C(C=C(C=C2C=C1)S(=O)(=O)O)O
• Peso molecular: 267.3
• Reaxy-Rn: 2135663
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2135663&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Dialkylarylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids 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 - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (1 Activities)

Discover Target: NSD2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

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

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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

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

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

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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Objetivos asociados (no humanos)

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

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 267.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 267.057 Da
• Monoisotopic Mass: 267.057 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 389.000
• 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