adamantan-1-yl 2-chloroacetate

• ChemBase ID: 85259
• Molecular Formular: C12H17ClO2
• Molecular Mass: 228.71518
• Monoisotopic Mass: 228.09170746
• SMILES: O(C12CC3CC(C1)CC(C2)C3)C(=O)CCl
• Canonical SMILES: ClCC(=O)OC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H17ClO2/c13-7-11(14)15-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
• InChIKey: FDQLHIURACSAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantan-1-yl 2-chloroacetate
• IUPAC Traditional name: adamantan-1-yl 2-chloroacetate
• Synonyms: 1-adamantyl 2-chloroacetate

Database IDs

• MDL Number: MFCD01790022
• PubChem SID: 162072375
• PubChem CID: 737111

CALCULATED PROPERTIES

• Log P: 2.5512986
• Molar Refractivity: 57.7828 cm^3
• Polarizability: 23.265596 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5512986
• LogD (pH = 7.4): 2.5512986