1-(piperazin-1-yl)phthalazine

• ChemBase ID: 259580
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c1(N2CCNCC2)c2c(cnn1)cccc2
• Canonical SMILES: N1CCN(CC1)c1nncc2c1cccc2
• InChI: InChI=1S/C12H14N4/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
• InChIKey: DZWBPVWZCQJMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118306-90-4
• MDL Number: MFCD09041215
• PubChem SID: 164315490
• PubChem CID: 14581396

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

• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%