2-(adamantan-1-yl)-N-hydroxyacetamide

• ChemBase ID: 113923
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C12(CC(=O)NO)CC3CC(C1)CC(C2)C3
• Canonical SMILES: ONC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
• InChIKey: JKZCKUGJZBWOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-hydroxyacetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-hydroxyacetamide
• Synonyms: 2-Adamantan-1-yl-N-hydroxy-acetamide; 2-(1-adamantyl)-N-hydroxyacetamide

Database IDs

• CAS Number: 136561-40-5
• MDL Number: MFCD00154636
• PubChem SID: 162100536
• PubChem CID: 2771140

CALCULATED PROPERTIES

• Acid pKa: 8.901657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5021149
• LogD (pH = 7.4): 1.48888
• Log P: 1.5022862
• Molar Refractivity: 56.5243 cm^3
• Polarizability: 22.484161 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.834
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%; 95+%