5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-sulfonyl chloride

• ChemBase ID: 92411
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: n1c2n(CCCCC2)c(c1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnc2n1CCCCC2
• InChI: InChI=1S/C8H11ClN2O2S/c9-14(12,13)8-6-10-7-4-2-1-3-5-11(7)8/h6H,1-5H2
• InChIKey: KYMGLAHHJPRFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-sulfonyl chloride
• IUPAC Traditional name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-sulfonyl chloride
• Synonyms: 6,7,8,9-Tetrahydro-5H-imidazo[1,2-a]azepine-3-sulphonyl chloride 95%

Database IDs

• MDL Number: MFCD08235265
• PubChem SID: 162079109
• PubChem CID: 44119805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3417386
• LogD (pH = 7.4): 1.3531038
• Log P: 1.3532509
• Molar Refractivity: 53.895 cm^3
• Polarizability: 21.624655 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon