N-hydroxyadamantane-1-carboxamide

• ChemBase ID: 251076
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C12(C(=O)NO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: ONC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H17NO2/c13-10(12-14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9,14H,1-6H2,(H,12,13)
• InChIKey: AQEGTMVLCRSXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxyadamantane-1-carboxamide
• IUPAC Traditional name: N-hydroxyadamantane-1-carboxamide
• Synonyms: N-hydroxyadamantane-1-carboxamide

Database IDs

• CAS Number: 28309-44-6
• MDL Number: MFCD00154607
• PubChem SID: 164306986
• PubChem CID: 703015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5694537
• LogD (pH = 7.4): 1.5541849
• Log P: 1.569652
• Molar Refractivity: 51.9751 cm^3
• Polarizability: 20.648516 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.838502

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%