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

• ChemBase ID: 62753
• Molecular Formular: C11H16ClN3O2S
• Molecular Mass: 289.78164
• Monoisotopic Mass: 289.06517545
• SMILES: S(=O)(=O)(N1C(CCc2nnc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(nn1)CCC1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-8-2-3-10(15)6-4-9-5-7-11(12)14-13-9/h5,7,10H,2-4,6,8H2,1H3
• InChIKey: AOAAQLORORUNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691639
• PubChem SID: 162028492
• PubChem CID: 66510091

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33606377
• LogD (pH = 7.4): 0.33606556
• Log P: 0.3360656
• Molar Refractivity: 72.1888 cm^3
• Polarizability: 28.05301 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