1-(6-chloropyridin-2-yl)azepane

• ChemBase ID: 48687
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: n1c(N2CCCCCC2)cccc1Cl
• Canonical SMILES: Clc1cccc(n1)N1CCCCCC1
• InChI: InChI=1S/C11H15ClN2/c12-10-6-5-7-11(13-10)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2
• InChIKey: SYGGDSAIPWKNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)azepane
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)azepane
• Synonyms: 1-(6-Chloro-2-pyridinyl)azepane

Database IDs

• MDL Number: MFCD13561959
• PubChem SID: 162053450
• PubChem CID: 53408194

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.576781
• LogD (pH = 7.4): 3.5772257
• Log P: 3.5772314
• Molar Refractivity: 61.2523 cm^3
• Polarizability: 22.816128 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false