6-phenoxypyridine-3-carboximidamide dihydrochloride

• ChemBase ID: 264305
• Molecular Formular: C12H13Cl2N3O
• Molecular Mass: 286.15712
• Monoisotopic Mass: 285.04356741
• SMILES: c1(C(=N)N)cnc(Oc2ccccc2)cc1.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)Oc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H11N3O.2ClH/c13-12(14)9-6-7-11(15-8-9)16-10-4-2-1-3-5-10;;/h1-8H,(H3,13,14);2*1H
• InChIKey: CXWBZZNEWZVBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxypyridine-3-carboximidamide dihydrochloride
• IUPAC Traditional name: 6-phenoxypyridine-3-carboximidamide dihydrochloride
• Synonyms: 6-phenoxypyridine-3-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD13196309
• PubChem SID: 164320215
• PubChem CID: 45792546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6432426
• LogD (pH = 7.4): -0.5437335
• Log P: 1.7707865
• Molar Refractivity: 72.1279 cm^3
• Polarizability: 23.45227 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%