1-(6-chloropyridazin-3-yl)azepane

• ChemBase ID: 11080
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(N2CCCCCC2)ccc(n1)Cl
• Canonical SMILES: Clc1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-5-6-10(13-12-9)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2
• InChIKey: SKNNHMTWELIESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)azepane
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)azepane
• Synonyms: 1-(6-chloropyridazin-3-yl)azepane; 1-(6-chloro-3-pyridazinyl)azepane; 1-(6-Chloropyridazin-3-yl)-azepane

Database IDs

• CAS Number: 312318-48-2
• MDL Number: MFCD01460065
• PubChem SID: 160974387
• PubChem CID: 6401290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5972703
• LogD (pH = 7.4): 2.597459
• Log P: 2.5974615
• Molar Refractivity: 61.1156 cm^3
• Polarizability: 21.95177 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false