5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carbonitrile hydrochloride

• ChemBase ID: 266295
• Molecular Formular: C11H16ClN5
• Molecular Mass: 253.73124
• Monoisotopic Mass: 253.10942322
• SMILES: c1(c(nnc(c1C)C)N1CCNCC1)C#N.Cl
• Canonical SMILES: N#Cc1c(nnc(c1C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C11H15N5.ClH/c1-8-9(2)14-15-11(10(8)7-12)16-5-3-13-4-6-16;/h13H,3-6H2,1-2H3;1H
• InChIKey: SKHZVXCRDUZLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carbonitrile hydrochloride
• Synonyms: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD15209641
• PubChem SID: 164322205
• PubChem CID: 47002656

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.4750278
• LogD (pH = 7.4): -0.8704252
• Log P: 0.44326422
• Molar Refractivity: 64.6162 cm^3
• Polarizability: 23.21475 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%