2-chloro-N-cycloheptylpropanamide

• ChemBase ID: 251729
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C(=O)(NC1CCCCCC1)C(Cl)C
• Canonical SMILES: CC(C(=O)NC1CCCCCC1)Cl
• InChI: InChI=1S/C10H18ClNO/c1-8(11)10(13)12-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,12,13)
• InChIKey: FRWGFIWRNMFYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cycloheptylpropanamide
• IUPAC Traditional name: 2-chloro-N-cycloheptylpropanamide
• Synonyms: 2-chloro-N-cycloheptylpropanamide

Database IDs

• MDL Number: MFCD08246119
• PubChem SID: 164307639
• PubChem CID: 13828397

CALCULATED PROPERTIES

• Acid pKa: 13.425357
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.543335
• LogD (pH = 7.4): 2.5433347
• Log P: 2.543335
• Molar Refractivity: 54.2249 cm^3
• Polarizability: 21.462954 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.654

Product Information

• Purity: 95%