N-(adamantan-1-yl)acetamide

• ChemBase ID: 112793
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: CC(=O)NC12CC3CC(CC(C3)C1)C2
• Canonical SMILES: CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)
• InChIKey: BCVXYGJCDZPKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)acetamide
• Synonyms: N-(1-Adamantyl)acetamide; 1-Acetamidoadamantane; 1-ACETAMINO ADAMANTANE; N-(Adamantan-1-yl)acetamide; 1-ACETAMIDOADAMANTANE; 1-乙酰氨金刚烷

Database IDs

• CAS Number: 880-52-4
• EC Number: 212-914-9
• MDL Number: MFCD00074730
• PubChem SID: 162097556
• PubChem CID: 64153

CALCULATED PROPERTIES

• Acid pKa: 15.955261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.284794
• LogD (pH = 7.4): 1.2847941
• Log P: 1.2847941
• Molar Refractivity: 54.9794 cm^3
• Polarizability: 21.851929 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• RTECS: AB4308000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05225851

MP Biomedicals Rare Chemical collection