Basic information
- CAS
102-02-3- Standard SMILES
NC(N)=NC(N)=Nc1ccccc1- InChIKey
CUQCMXFWIMOWRP-UHFFFAOYSA-N- Molecular formula
- C8H11N5
- Average molar mass
- 177.21 g/mol
- Monoisotopic mass
- 177.10144537
Overview
Phenyl biguanide is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It is functionally related to a biguanide.
Names & identifiers
- Preferred name
- Phenylbiguanide
- IUPAC
- 1-(diaminomethylidene)-2-phenylguanidine
- English name
- Phenylbiguanide
- Molecular formula
- C8H11N5
- Molecular weight
- 177.21
Names & synonyms
phenylbiguanide1-Phenylbiguanide102-02-3Phenyl biguanidePhenyldiguanidephenyl diguanideImidodicarbonimidic diamide, N-phenyl-N-Phenyl-N'-guanylguanidine1-(diaminomethylidene)-2-phenylguanidineN-phenylimidodicarbonimidic diamideW8PKA3T2I3DTXSID90144508
Show more names
N-PHENYLIMINODICARBONIMIDIC-DIAMIDEp1426phenyl-biguanid1-phenyl-biguanidN-PhenylbiguanidePhenylbiguanide>phenylbisguanidine
CHEBI:75377RefChem:172948DTXCID6066999202-998-5PhenylguanideMFCD00179077BIGUANIDE, 1-PHENYL-1-carbamimidamido-N-phenylmethanimidamide
Database identifiers
- CAS
102-02-3- PubChem CID
- 4780
- DTXSID
DTXSID90144508- ChEMBL
CHEMBL13791- ChEBI
CHEBI:75377
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 211
Experimental & physicochemical properties
Solubility>26.6 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section141.48 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 135 · 135-142 °C (lit.)
- Boiling point
- 299.13 °C · 299.13°C (rough estimate)
- Density
- 1.2512 · 1.2512 (rough estimate)
- refractive index
- 1.69 · 1.6900 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- alcohol: freely soluble
- pka
- 10.76 · 10.76, 2.13(at 25℃)
- form
- powder to crystal
- color
- White to Orange to Green
- Merck
- 14 · 14,7276
- InChI
- 1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- DU2450000
- hs_code
- 2925.29.6000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
Substances which lower blood glucose levels.
Endogenous compounds and drugs that bind to and activate SEROTONIN RECEPTORS. Many serotonin receptor agonists are used as ANTIDEPRESSANTS; ANXIOLYTICS; and in the treatment of MIGRAINE DISORDERS.
Applications
Uses1-Phenylbiguanide is a 5-hydroxytryptamine receptor agonist.
General Description1-Phenylbiguanide is a 5-hydroxytryptamine receptor agonist and increases extracellular dopamine release in rat nucleus accumbens in vivo. It serves as building block for synthesis of heterocyclic compounds.
Upstream & downstream products
Downstream products
Suppliers64 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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