1-[(E)-[(2,6-dichlorophenyl)methylidene]amino]guanidine; acetic acid

• ChemBase ID: 105651
• Molecular Formular: C10H12Cl2N4O2
• Molecular Mass: 291.13388
• Monoisotopic Mass: 290.033731
• SMILES: CC(=O)O.NC(=N)N/N=C/c1c(Cl)cccc1Cl
• Canonical SMILES: NC(=N)N/N=C/c1c(Cl)cccc1Cl.CC(=O)O
• InChI: InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)
• InChIKey: MCSPBPXATWBACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-[(2,6-dichlorophenyl)methylidene]amino]guanidine; acetic acid; 1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine; acetic acid
• IUPAC Traditional name: acetic acid; guanabenzo; 1-{[(2,6-dichlorophenyl)methylidene]amino}guanidine; acetic acid
• Synonyms: 1-(2,6-Dichlorobenzylideneamino)guanidine acetate salt; WY-8678; Guanabenz acetate salt; Guanabenz (WY-8678) Acetate; 2,6-Dichlorobenzylidene)-amino]guanidine; GUANABENZ ACETATE

Database IDs

• CAS Number: 23256-50-0
• EC Number: 245-534-7
• MDL Number: MFCD00153801
• PubChem SID: 162093637; 24277775
• PubChem CID: 5702062

CALCULATED PROPERTIES

• Acid pKa: 17.291012
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.053136345
• LogD (pH = 7.4): 1.3369149
• Log P: 2.1753323
• Molar Refractivity: 79.0603 cm^3
• Polarizability: 21.559965 Å^3
• Polar Surface Area: 74.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble50 mg/mL; H2O: soluble10 mg/mL
• Apperance: white powder
• Melting Point: 191-192°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MF0382000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; R:22-36/37/38
• Safety Statements: 22-36/37/39-45; S:25-26-36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Adrenergic Receptor
• Gene Information: human ... ADRA2A(150), ADRA2B(151), ADRA2C(152)

Product Information

• Salt Data: Acetate

DETAILS

MP Biomedicals - 02193657

An α₂ -adrenergic agonist.

Sigma Aldrich - G110

Biochem/physiol Actions
Centrally acting α2 adrenoceptor agonist; I2 imidazoline binding site ligand; antihypertensive.