1-(pyridine-4-carbonyl)piperazine dihydrochloride

• ChemBase ID: 250802
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: C(=O)(N1CCNCC1)c1ccncc1.Cl.Cl
• Canonical SMILES: O=C(c1ccncc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c14-10(9-1-3-11-4-2-9)13-7-5-12-6-8-13;;/h1-4,12H,5-8H2;2*1H
• InChIKey: QBPKUQIUNJYTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)piperazine dihydrochloride
• Synonyms: 1-isonicotinoylpiperazine dihydrochloride

Database IDs

• CAS Number: 39640-04-5
• MDL Number: MFCD07687282
• PubChem SID: 164306712
• PubChem CID: 16265106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7592158
• LogD (pH = 7.4): -1.0425196
• Log P: -0.48236254
• Molar Refractivity: 53.5283 cm^3
• Polarizability: 20.42912 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%
• Salt Data: 2HCl