1-(piperazin-1-yl)phthalazine dihydrochloride

• ChemBase ID: 275128
• Molecular Formular: C12H16Cl2N4
• Molecular Mass: 287.18824
• Monoisotopic Mass: 286.07520189
• SMILES: c1(N2CCNCC2)c2c(cnn1)cccc2.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1nncc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C12H14N4.2ClH/c1-2-4-11-10(3-1)9-14-15-12(11)16-7-5-13-6-8-16;;/h1-4,9,13H,5-8H2;2*1H
• InChIKey: GHPGEPPKCBVMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)phthalazine dihydrochloride
• IUPAC Traditional name: 1-(piperazin-1-yl)phthalazine dihydrochloride
• Synonyms: 1-(piperazin-1-yl)phthalazine dihydrochloride

Database IDs

• MDL Number: MFCD19982346
• PubChem SID: 164331038
• PubChem CID: 53532667

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0066843
• LogD (pH = 7.4): -0.41108084
• Log P: 0.93185323
• Molar Refractivity: 65.7121 cm^3
• Polarizability: 25.38355 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%