6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride

• ChemBase ID: 235287
• Molecular Formular: C16H22Cl3N5
• Molecular Mass: 390.73838
• Monoisotopic Mass: 389.09407877
• SMILES: N1(c2ncc(C(=N)N)cc2)CCN(CC1)c1ccccc1.Cl.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)N1CCN(CC1)c1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C16H19N5.3ClH/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14;;;/h1-7,12H,8-11H2,(H3,17,18);3*1H
• InChIKey: URSINTNKQBZAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride
• IUPAC Traditional name: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride
• Synonyms: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride

Database IDs

• MDL Number: MFCD22056395
• PubChem SID: 164291197
• PubChem CID: 71755472

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3006794
• LogD (pH = 7.4): -0.2823232
• Log P: 2.1167831
• Molar Refractivity: 96.8643 cm^3
• Polarizability: 31.635765 Å^3
• Polar Surface Area: 69.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%