N-(15N2)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(15N)amide

• ChemBase ID: 169789
• Molecular Formular: C9H9Cl2N3O
• Molecular Mass: 250.06614153
• Monoisotopic Mass: 249.0067268
• SMILES: c1(cccc(c1CC(=O)[15NH][13C](=[15NH])[15NH2])Cl)Cl
• Canonical SMILES: O=C(Cc1c(Cl)cccc1Cl)[15NH][13C](=[15NH])[15NH2]
• InChI: InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)/i9+1,12+1,13+1,14+1
• InChIKey: INJOMKTZOLKMBF-DATIIYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^1^5N₂)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(^1^5N)amide
• IUPAC Traditional name: N-(^1^5N₂)carbamimidoyl-2-(2,6-dichlorophenyl)ethan(^1^5N)amide
• Synonyms: N-(Aminoiminomethyl)-2,6-dichlorobenzeneacetamide-13C, 15N3; N-Amidino-2-(2,6-dichlorophenyl)acetamide-13C, 15N3; [(2,6-Dichlorophenyl)acetyl]guanidine-13C,15N3; Guanfascine-13C,15N3; Guarfacine-13C, 15N3; Guanfacine-13C, 15N3

Database IDs

• CAS Number: 1189924-28-4
• PubChem SID: 162263921
• PubChem CID: 46780454

CALCULATED PROPERTIES

• Acid pKa: 12.937506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.58233494
• LogD (pH = 7.4): 1.666594
• Log P: 1.7370318
• Molar Refractivity: 69.6341 cm^3
• Polarizability: 22.76446 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Unstable in methanol solution
• Apperance: White Solid
• Melting Point: 208-211°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G816002

Centrally acting α-adrenoceptor agonist. Antihypertensive.

REFERENCES

• Urosevic, D., et al.: Br. J. Pharmacol., 142, 609 (2004)
• Remko, M., et al.: Bioorg. Med. Chem., 14, 1715 (2004)
• Nikolic, K., et al.: Bioorg. Med. Chem., 16, 7134 (2008).