3-chloro-6-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridazine

• ChemBase ID: 62743
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1CCC(Cc2nnc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(nn1)CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-4-9(5-7-15)8-10-2-3-11(12)14-13-10/h2-3,9H,4-8H2,1H3
• InChIKey: ALRHQMAUIDVTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridazine
• Synonyms: 3-Chloro-6-(1-methanesulfonyl-piperidin-4-ylmethyl)-pyridazine

Database IDs

• MDL Number: MFCD19691559
• PubChem SID: 162028482
• PubChem CID: 66509936

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12852652
• LogD (pH = 7.4): 0.12855555
• Log P: 0.12855592
• Molar Refractivity: 72.3956 cm^3
• Polarizability: 27.977972 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false