2-phenoxypyridine-4-carboximidamide hydrochloride

• ChemBase ID: 263869
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: C(=N)(c1cc(ncc1)Oc1ccccc1)N.Cl
• Canonical SMILES: NC(=N)c1ccnc(c1)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H11N3O.ClH/c13-12(14)9-6-7-15-11(8-9)16-10-4-2-1-3-5-10;/h1-8H,(H3,13,14);1H
• InChIKey: LTVDATYSBCCELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyridine-4-carboximidamide hydrochloride
• IUPAC Traditional name: 2-phenoxypyridine-4-carboximidamide hydrochloride
• Synonyms: 2-phenoxypyridine-4-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD13196189
• PubChem SID: 164319779
• PubChem CID: 45792437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6428606
• LogD (pH = 7.4): -0.5202912
• Log P: 1.7707865
• Molar Refractivity: 72.1279 cm^3
• Polarizability: 23.451303 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%