1-(2-chloropyridine-3-carbonyl)azepane

• ChemBase ID: 48543
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCCCCC1
• Canonical SMILES: O=C(c1cccnc1Cl)N1CCCCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-11-10(6-5-7-14-11)12(16)15-8-3-1-2-4-9-15/h5-7H,1-4,8-9H2
• InChIKey: FNTRKDKOYDHUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-3-carbonyl)azepane
• IUPAC Traditional name: 1-(2-chloropyridine-3-carbonyl)azepane
• Synonyms: 1-Azepanyl(2-chloro-3-pyridinyl)methanone

Database IDs

• MDL Number: MFCD02371363
• PubChem SID: 162053306
• PubChem CID: 903872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.172721
• LogD (pH = 7.4): 2.1727223
• Log P: 2.1727226
• Molar Refractivity: 65.382 cm^3
• Polarizability: 24.548134 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false