5-(piperazin-1-yl)pyridine-2-carbonitrile dihydrochloride

• ChemBase ID: 245429
• Molecular Formular: C10H14Cl2N4
• Molecular Mass: 261.15096
• Monoisotopic Mass: 260.05955183
• SMILES: N1(c2cnc(C#N)cc2)CCNCC1.Cl.Cl
• Canonical SMILES: N#Cc1ccc(cn1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H12N4.2ClH/c11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;;/h1-2,8,12H,3-6H2;2*1H
• InChIKey: NDBAWWUHIXJMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-yl)pyridine-2-carbonitrile dihydrochloride
• IUPAC Traditional name: 5-(piperazin-1-yl)pyridine-2-carbonitrile dihydrochloride
• Synonyms: 5-(piperazin-1-yl)pyridine-2-carbonitrile dihydrochloride

Database IDs

• MDL Number: MFCD23144064
• PubChem SID: 164301339
• PubChem CID: 71757711

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4081635
• LogD (pH = 7.4): -0.85870194
• Log P: 0.5696354
• Molar Refractivity: 54.4347 cm^3
• Polarizability: 20.567585 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%