adamantane-1-carboxamide

• ChemBase ID: 58408
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C1C2CC3(CC1CC(C2)C3)C(=O)N
• Canonical SMILES: NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H17NO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)
• InChIKey: CKBZJTAMRPPVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-carboxamide
• IUPAC Traditional name: adamantane-1-carboxamide
• Synonyms: Adamantane-1-carboxamide; Adamantane-1-carboxamide; 2-Carbamoyladamantane; Tricyclo[3.3.1.1~3,7~]decane-1-carboxamide; Tricyclo[3.3.1.13,7]decane-1-carboxamide; 1-Adamantanecarboxamide; 1-金刚烷基羰酰胺

Database IDs

• CAS Number: 5511-18-2
• EC Number: 000-000-0
• MDL Number: MFCD00077200
• Beilstein Number: 2047887
• PubChem SID: 162063171
• PubChem CID: 21686

CALCULATED PROPERTIES

• Acid pKa: 16.533367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5728332
• LogD (pH = 7.4): 1.5728337
• Log P: 1.5728337
• Molar Refractivity: 50.2105 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

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 186-188°C; 188-190°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AU4452000
• TSCA Listed: false; 否

Product Information

• Purity: 97+%

DETAILS

Toronto Research Chemicals - A207900

Reproduction of Sindbis virus strains sensitive and resistant to 1-adamantanecarboxamide.

REFERENCES

• Erice, A., et al.: N. Engl. J. Med., 320, 289 (1989)
• Andronova, V.L., et al.: Bull. Exper. Bio. Med., 129, 74 (2000).