adamantane-2-carboxamide

• ChemBase ID: 278308
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C12C(C3CC(C1)CC(C2)C3)C(=O)N
• Canonical SMILES: NC(=O)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C11H17NO/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H2,12,13)
• InChIKey: BSRVSOMKHIRXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-2-carboxamide
• IUPAC Traditional name: adamantane-2-carboxamide
• Synonyms: adamantane-2-carboxamide

Database IDs

• MDL Number: MFCD19982529
• PubChem SID: 164334218
• PubChem CID: 12546500

CALCULATED PROPERTIES

• Acid pKa: 16.580456
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3038344
• LogD (pH = 7.4): 1.3038384
• Log P: 1.3038385
• Molar Refractivity: 50.2581 cm^3
• Polarizability: 20.010946 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%