3-chloro-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase ID: 35827
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C9H13ClN4/c1-13-4-6-14(7-5-13)9-3-2-8(10)11-12-9/h2-3H,4-7H2,1H3
• InChIKey: VGTMXNQTGZLFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-methylpiperazin-1-yl)pyridazine
• Synonyms: 3-chloro-6-(4-methyl-1-piperazinyl)pyridazine; 3-Chloro-6-(4-methylpiperazin-1-yl)pyridazine

Database IDs

• CAS Number: 27464-17-1
• MDL Number: MFCD06655950
• PubChem SID: 160999134
• PubChem CID: 7098865

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6664391
• LogD (pH = 7.4): 0.88759565
• Log P: 1.1496463
• Molar Refractivity: 60.4227 cm^3
• Polarizability: 21.646467 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%