Benzamil hydrochloride - ≥98%(HPLC) , CAS No.161804-20-2

CAS: 161804-20-2 Cat. No.: B287915 Molecular Weight: 356.21 EC Number: 634-062-0 PubChem CID: 5702295

GRADE & PURITY ≥98%(HPLC)

Synonyms

Benzamil (hydrochloride) | Tox21_500211 | MLS002153937 | SR-01000075711 | SR-01000075711-4 | 3,5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-2-pyrazinecarboxamide, monohydrochloride | J-009861 | BUTYLAMINOETHYL METHACRYLATE, TERT- | Tenonitrozol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Benzamil (hydrochloride) | Tox21_500211 | MLS002153937 | SR-01000075711 | SR-01000075711-4 | 3, 5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-2-pyrazinecarboxamide, monohydrochloride | J-009861 | BUTYLAMINOETHYL METHACRYLATE, TERT- | Tenonitrozol

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Na+/Ca2+exhanger (NCX) inhibitor (IC50~ 100 nM); TRPP3 channel blocker (IC50= 1.1μM for inhibition of Ca2+-activated TRPP3 channel activity). Also non-selective Deg/ENaC family blocker; reduces mechanosensitivity of colonic afferents. More potent derivati

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763914
• Canonical Smiles: C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N.Cl
• IUPAC Name: 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide;hydrochloride
• InChIKey: ZNWMRWWNJBXNKJ-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClN7O.ClH/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22);1H
• Isomeric SMILES: C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N.Cl
• PubChem CID: 5702295
• Molecular Weight: 356.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: Aminopyrazines Aryl chlorides Benzene and substituted derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - Aminopyrazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Guanidine - Carboxylic acid derivative - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Hydrochloride - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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)

KCNH2 Tclin HERG (29587 Activities)

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GLA Tclin Alpha-galactosidase A (5444 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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U2OS (164939 Activities)

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HEK293 (82097 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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BLM Tchem Bloom syndrome protein (4248 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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FTL Ferritin light chain (43324 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.62, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 3.56, Max Conc. mM: 10
• Sensitivity: Moisture sensitive
• Molecular Weight: 356.200 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 355.072 Da
• Monoisotopic Mass: 355.072 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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