1-carbamimidamido-N-(3-chlorophenyl)methanimidamide hydrochloride

• ChemBase ID: 74365
• Molecular Formular: C8H11Cl2N5
• Molecular Mass: 248.11244
• Monoisotopic Mass: 247.03915074
• SMILES: N(c1cc(ccc1)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C8H10ClN5.ClH/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: FOWAIJYHRWFTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3-chlorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: m-chlorophenylbiguanide hydrochloride
• Synonyms: 1-(m-Chlorophenyl)biguanide hydrochloride; N-(3-Chlorophenyl)imidodicarbonimidic diamide hydrochloride; m-CPBG hydrochloride; 1-(3-Chlorophenyl)biguanide hydrochloride; {[(3-Chloroanilino)(imino)methyl]amino}methanimidamide hydrochloride; 1-(3-Chlorophenyl)biguanide hydrochloride; 1-(3-氯苯基)双胍 盐酸盐

Database IDs

• CAS Number: 2113-05-5
• MDL Number: MFCD00053019
• PubChem SID: 162039284; 24874788; 24278089
• PubChem CID: 2730228

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.2587626
• LogD (pH = 7.4): -1.6481558
• Log P: 1.3301078
• Molar Refractivity: 77.7112 cm^3
• Polarizability: 20.776552 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid
• Melting Point: 190-194 °C(lit.); 191-194°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic; Irritant
• RTECS: DU1780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242)

Product Information

• Purity: 97%
• Linear Formula: ClC6H4NHC(NH)NHC(NH)NH2 · HCl

DETAILS

MP Biomedicals - 02159751

Hydrochloride
Specific agonist for 5-HT₃ receptor.

Sigma Aldrich - C144

Biochem/physiol Actions
Very potent 5-HT3 serotonin receptor agonist.

REFERENCES

• Sepulveda, et al., Br. J. Pharmacol. , 104 : 536 (1991).