3-chloro-6-[4-(piperidin-1-yl)phenyl]pyridazine

• ChemBase ID: 114225
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: n1nc(ccc1c1ccc(N2CCCCC2)cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C15H16ClN3/c16-15-9-8-14(17-18-15)12-4-6-13(7-5-12)19-10-2-1-3-11-19/h4-9H,1-3,10-11H2
• InChIKey: FTRHTIWPCRQTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(piperidin-1-yl)phenyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[4-(piperidin-1-yl)phenyl]pyridazine
• Synonyms: 3-chloro-6-(4-piperidin-1-ylphenyl)pyridazine

Database IDs

• MDL Number: MFCD16652700
• PubChem SID: 162100545
• PubChem CID: 33676171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5339043
• LogD (pH = 7.4): 3.5907362
• Log P: 3.591511
• Molar Refractivity: 80.9653 cm^3
• Polarizability: 31.063286 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.719

Product Information

• Purity: 95+%