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

• ChemBase ID: 14948
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: C12(NC(=O)CCl)CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClCC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18ClNO/c13-7-11(15)14-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,14,15)
• InChIKey: PJRVXDKETNCCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-chloroacetamide
• Synonyms: N-Adamantan-1-yl-2-chloro-acetamide; N-1-Adamantyl-2-chloroacetamide

Database IDs

• CAS Number: 5689-59-8
• MDL Number: MFCD01733430; MFCD09960195
• PubChem SID: 160978255
• PubChem CID: 64161

CALCULATED PROPERTIES

• Acid pKa: 13.216492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.822138
• LogD (pH = 7.4): 1.8221374
• Log P: 1.822138
• Molar Refractivity: 59.7326 cm^3
• Polarizability: 23.693424 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112°C
• Partition Coefficient: 2.615
• Hydrophobicity(logP): 2.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%