N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloroacetamide

• ChemBase ID: 229278
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: C1(C2CC(C1)CC2)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(C1CC2CC1CC2)C
• InChI: InChI=1S/C11H18ClNO/c1-7(13-11(14)6-12)10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,13,14)
• InChIKey: LARFYGYUBWEGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2-chloroacetamide
• Synonyms: N-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD08273510
• PubChem SID: 164285188
• PubChem CID: 3685564

CALCULATED PROPERTIES

• Acid pKa: 13.399135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9273335
• LogD (pH = 7.4): 1.9273331
• Log P: 1.9273335
• Molar Refractivity: 56.9736 cm^3
• Polarizability: 22.577684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%