2-chloro-N-cycloheptylacetamide

• ChemBase ID: 26960
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C(=O)(NC1CCCCCC1)CCl
• Canonical SMILES: ClCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C9H16ClNO/c10-7-9(12)11-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,11,12)
• InChIKey: VQUSGIJCLFWHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cycloheptylacetamide
• IUPAC Traditional name: 2-chloro-N-cycloheptylacetamide
• Synonyms: 2-Chloro-N-cycloheptylacetamide

Database IDs

• CAS Number: 23511-50-4
• MDL Number: MFCD01343566
• PubChem SID: 160990267
• PubChem CID: 5228366

CALCULATED PROPERTIES

• Acid pKa: 13.3885145
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9745708
• LogD (pH = 7.4): 1.9745704
• Log P: 1.9745708
• Molar Refractivity: 49.731 cm^3
• Polarizability: 19.627945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.392

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%