3-chloro-6-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridazine

• ChemBase ID: 62754
• Molecular Formular: C12H18ClN3O2S
• Molecular Mass: 303.80822
• Monoisotopic Mass: 303.08082551
• SMILES: S(=O)(=O)(N1C(CCc2nnc(Cl)cc2)CCCC1)C
• Canonical SMILES: Clc1ccc(nn1)CCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H18ClN3O2S/c1-19(17,18)16-9-3-2-4-11(16)7-5-10-6-8-12(13)15-14-10/h6,8,11H,2-5,7,9H2,1H3
• InChIKey: HELNXXFMAVIIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridazine
• Synonyms: 3-Chloro-6-[2-(1-methanesulfonyl-piperidin-2-yl)-ethyl]-pyridazine

Database IDs

• MDL Number: MFCD19691560
• PubChem SID: 162028493
• PubChem CID: 66509937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78063244
• LogD (pH = 7.4): 0.7806342
• Log P: 0.7806342
• Molar Refractivity: 76.7898 cm^3
• Polarizability: 29.880365 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false