N-Phenylimidodicarbonimidic diamide hydrochloride - Moligand™, ≥97% , Agonist of 5-HT 3A;Agonist of 5-HT 3AB, CAS No.55-57-2, Agonist of 5-HT 3A;Agonist of 5-HT 3AB

CAS: 55-57-2 Cat. No.: N193912 Molecular Weight: 213.67 EC Number: 200-239-2 PubChem CID: 5932

GRADE & PURITY Moligand™, ≥97%

Synonyms

Phenylbiguanide hydrochloride | 1-PHENYLBIGUANIDE HYDROCHLORIDE | 1-carbamimidamido-N-phenylmethanimidamide hydrochloride | A870159 | EINECS 200-239-2 | N'-Phenylbiguanide monohydrochloride | AMY39196 | SR-01000075565 | N-Phenylimidodicarbonimidic diamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Phenylbiguanide hydrochloride | 1-PHENYLBIGUANIDE HYDROCHLORIDE | 1-carbamimidamido-N-phenylmethanimidamide hydrochloride | A870159 | EINECS 200-239-2 | N'-Phenylbiguanide monohydrochloride | AMY39196 | SR-01000075565 | N-Phenylimidodicarbonimidic diamide

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

5-HT3receptor agonist.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of 5-HT 3A;Agonist of 5-HT 3AB

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504750962
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750962
• Canonical Smiles: C1=CC=C(C=C1)N=C(N)N=C(N)N.Cl
• IUPAC Name: 1-(diaminomethylidene)-2-phenylguanidine;hydrochloride
• InChIKey: FHUDRDSKZQDCBC-UHFFFAOYSA-N
• INCHI: 1S/C8H11N5.ClH/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;/h1-5H,(H6,9,10,11,12,13);1H
• Isomeric SMILES: C1=CC=C(C=C1)N=C(N)N=C(N)N.Cl
• WGK Germany: 3
• RTECS: DU2550000
• PubChem CID: 5932
• Molecular Weight: 213.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Guanidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Guanidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Biguanides
• Alternative Parents: Benzene and substituted derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biguanide - Benzenoid - Monocyclic benzene moiety - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.
• 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)

HTR3B Tchem 5-hydroxytryptamine receptor 3B (0 Activities)

Discover Target: HTR3B

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

HTR3A Tclin 5-hydroxytryptamine receptor 3A (3 Activities)

Discover Target: HTR3A

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

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

Discover Target: SLCO1B1

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

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

Discover Target: SLCO1B3

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 5.34, Max Conc. mM: 25
• Melt Point(°C): 244-247 °C
• Molecular Weight: 213.670 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 213.078 Da
• Monoisotopic Mass: 213.078 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• 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

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