4-[(6-chloropyridazin-3-yl)methyl]-1-methanesulfonylazepane

• ChemBase ID: 62747
• Molecular Formular: C12H18ClN3O2S
• Molecular Mass: 303.80822
• Monoisotopic Mass: 303.08082551
• SMILES: S(=O)(=O)(N1CCC(Cc2nnc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(nn1)CC1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H18ClN3O2S/c1-19(17,18)16-7-2-3-10(6-8-16)9-11-4-5-12(13)15-14-11/h4-5,10H,2-3,6-9H2,1H3
• InChIKey: KYBAIVGCADVCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridazin-3-yl)methyl]-1-methanesulfonylazepane
• IUPAC Traditional name: 4-[(6-chloropyridazin-3-yl)methyl]-1-methanesulfonylazepane
• Synonyms: 4-(6-Chloro-pyridazin-3-ylmethyl)-1-methanesulfonyl-azepane

Database IDs

• MDL Number: MFCD19691638
• PubChem SID: 162028486
• PubChem CID: 66510084

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57309514
• LogD (pH = 7.4): 0.57312423
• Log P: 0.5731246
• Molar Refractivity: 76.9966 cm^3
• Polarizability: 29.80488 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