4-(pyridin-4-ylmethoxy)benzene-1-carboximidamide trihydrochloride

• ChemBase ID: 265406
• Molecular Formular: C13H16Cl3N3O
• Molecular Mass: 336.64464
• Monoisotopic Mass: 335.03589519
• SMILES: C(=N)(c1ccc(OCc2ccncc2)cc1)N.Cl.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)OCc1ccncc1.Cl.Cl.Cl
• InChI: InChI=1S/C13H13N3O.3ClH/c14-13(15)11-1-3-12(4-2-11)17-9-10-5-7-16-8-6-10;;;/h1-8H,9H2,(H3,14,15);3*1H
• InChIKey: XSJDWDACNMXPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylmethoxy)benzene-1-carboximidamide trihydrochloride
• IUPAC Traditional name: 4-(pyridin-4-ylmethoxy)benzenecarboximidamide trihydrochloride
• Synonyms: 4-(pyridin-4-ylmethoxy)benzene-1-carboximidamide trihydrochloride

Database IDs

• MDL Number: MFCD14705745
• PubChem SID: 164321316
• PubChem CID: 47002396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2768307
• LogD (pH = 7.4): -1.1698357
• Log P: 1.2428437
• Molar Refractivity: 76.6494 cm^3
• Polarizability: 25.226582 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%