1,4-Dihydroxy-2,3-naphthalenedicarbonitrile - ≥95% , CAS No.1018-79-7

CAS: 1018-79-7 Cat. No.: D334391 Peso molecular: 210.19 Beilstein Registry Number: 2695423 Número EC: 600-244-3

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1507834 | 1,4-Dihydroxy-2,3-naphthalenedicarbonitrile, 97% | MLS000738191 | DTXSID60299110 | cid_278573 | 1,4-dihydroxynaphthalene-2,3-dicarbonitrile | 1,4-Dihydroxy-2,3-naphthalenedicarbonitrile | AKOS015913042 | 1,4-dihydroxy-2,3-dicyanonaphthale

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

1,4-Dihydroxy-2,3-naphthalenedicarbonitrile is a naphthalene derivative.

Specifications

Sinónimos

SCHEMBL1507834 | 1, 4-Dihydroxy-2, 3-naphthalenedicarbonitrile, 97% | MLS000738191 | DTXSID60299110 | cid_278573 | 1, 4-dihydroxynaphthalene-2, 3-dicarbonitrile | 1, 4-Dihydroxy-2, 3-naphthalenedicarbonitrile | AKOS015913042 | 1, 4-dihydroxy-2, 3-dicyanonaphthale

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

• pKa: pKa: 5.91 (Predicted)

Nombres e identificadores

• Pubchem Sid: 504758273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758273
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(C(=C2O)C#N)C#N)O
• IUPAC Name: 1,4-dihydroxynaphthalene-2,3-dicarbonitrile
• InChIKey: JJBQXTABLSZHGC-UHFFFAOYSA-N
• INCHI: 1S/C12H6N2O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,15-16H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=C(C(=C2O)C#N)C#N)O
• WGK Alemania: 3
• Peso molecular: 210.19
• Beilstein: 2695423
• Reaxy-Rn: 2695423
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2695423&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Hydroquinones Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthol - Hydroquinone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

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ALDOA Tbio Fructose-bisphosphate aldolase A (1 Activities)

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

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

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

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

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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ATXN2 Tbio Ataxin-2 (54410 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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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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

CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 Activities)

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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dnaB Replicative DNA helicase (15 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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FTL Ferritin light chain (43324 Activities)

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recA Protein RecA (2211 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (partly).
• Índice de refracción: n20D1.75 (Predicted)
• Punto de ebullición (°C): 534.01° C at 760 mmHg (Predicted)
• Punto de fusión (°C): >300° C (lit.)
• Peso molecular: 210.190 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 210.043 Da
• Monoisotopic Mass: 210.043 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 328.000
• 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