ICA 069673 - ≥99%(HPLC) , CAS No.582323-16-8

CAS: 582323-16-8 Cat. No.: I286718 Summenformel: C₁₁H₆ClF₂N₃O Molekulargewicht: 269.63

GRADE & PURITY ≥99%(HPLC)

Synonyms

HB1061 | AKOS024458084 | Benzamide, N-(2-chloro-5-pyrimidinyl)-3,4-difluoro- | UNII-NCO5DC74G8 | HMS1724K07 | ICA 069673 | N-(2-Chloro-5-pyrimidinyl)-3,4-difluorobenzamide | N-(2-chloro-5-pyrimidinyl)-3,4-difluoro-benzamide | ICA-69673 | NCO5DC74G8 | C757

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

HB1061 | AKOS024458084 | Benzamide, N-(2-chloro-5-pyrimidinyl)-3,4-difluoro- | UNII-NCO5DC74G8 | HMS1724K07 | ICA 069673 | N-(2-Chloro-5-pyrimidinyl)-3,4-difluorobenzamide | N-(2-chloro-5-pyrimidinyl)-3,4-difluoro-benzamide | ICA-69673 | NCO5DC74G8 | C757

Spezifikationen & Reinheit

≥99%(HPLC)

Biochemische und physiologische Mechanismen

Selective KV7.2/KV7.3 (KCNQ2/3) channel opener (EC50= 0.69μM). Exhibits 20-fold selectivity for KV7.2/KV7.3 over KV7.3/KV7.5, with no measurable activity over a panel of cardiac ion channels. Hyperpolarizes resting membrane potential and inhibits spontane

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%(HPLC)

Namen und Kennungen

Pubchem Sid

504765283

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765283

Kanonisches Lächeln

C1=CC(=C(C=C1C(=O)NC2=CN=C(N=C2)Cl)F)F

IUPAC Name

N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide

InChIKey

IIBSHMFXVWTQSJ-UHFFFAOYSA-N

INCHI

1S/C11H6ClF2N3O/c12-11-15-4-7(5-16-11)17-10(18)6-1-2-8(13)9(14)3-6/h1-5H,(H,17,18)

Isomere SMILES

C1=CC(=C(C=C1C(=O)NC2=CN=C(N=C2)Cl)F)F

Molekulargewicht

269.63

Reaxy-Rn

14162003

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14162003&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives 2-halopyrimidines Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organooxygen compounds Organochlorides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - 2-halopyrimidine - Fluorobenzene - Halobenzene - Halopyrimidine - Aryl chloride - Aryl fluoride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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

Zugehörige Ziele (menschlich)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

Discover Target: KCNQ1

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

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)

Discover Target: KCNQ2

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

KCNQ3 Tclin Voltage-gated potassium channel KCNQ3/KCNQ5 (37 Activities)

Discover Target: KCNQ3

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 26.96, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.74, Max Conc. mM: 25
• Molekulargewicht: 269.630 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 269.017 Da
• Monoisotopic Mass: 269.017 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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