3,5-diamino-6-chloro-N-(N-phenylcarbamimidoyl)pyrazine-2-carboxamide

• ChemBase ID: 105331
• Molecular Formular: C12H12ClN7O
• Molecular Mass: 305.72298
• Monoisotopic Mass: 305.07918572
• SMILES: Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1
• Canonical SMILES: N=C(NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1
• InChI: InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
• InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-6-chloro-N-(N-phenylcarbamimidoyl)pyrazine-2-carboxamide
• IUPAC Traditional name: 3,5-diamino-6-chloro-N-(N-phenylcarbamimidoyl)pyrazine-2-carboxamide
• Synonyms: 3,5-Diamino-6-chloro-N-[imino(phenylamino)methyl]-pyrazinecarboxamide; PHENAMIL METHANESULFONATE

Database IDs

• CAS Number: 2038-35-9
• PubChem SID: 162093591
• PubChem CID: 4755

CALCULATED PROPERTIES

• Acid pKa: 11.387998
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.6785749
• LogD (pH = 7.4): 1.6884776
• Log P: 1.6886454
• Molar Refractivity: 93.5142 cm^3
• Polarizability: 29.000818 Å^3
• Polar Surface Area: 142.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02159807

An amiloride analog which irreversibly blocks amiloride-sensitive sodium channels.