1-chloro-3,5-dimethyladamantane

• ChemBase ID: 164211
• Molecular Formular: C12H19Cl
• Molecular Mass: 198.73226
• Monoisotopic Mass: 198.11752829
• SMILES: C12CC3(CC(C1)(CC(C2)(C3)Cl)C)C
• Canonical SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)Cl
• InChI: InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
• InChIKey: PXDRFQZLDWZHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,5-dimethyladamantane
• IUPAC Traditional name: 1-chloro-3,5-dimethyladamantane
• Synonyms: 1-Chloro-3,5-dimethyltricyclo[3.3.1.13,7]decane; 1,3-Dimethyl-5-chloroadamantane; 5-Chloro-1,3-dimethyladamantane; 1-Chloro-3,5-dimethyladamantane

Database IDs

• CAS Number: 707-36-8
• PubChem SID: 162258346
• PubChem CID: 3259679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5275154
• LogD (pH = 7.4): 3.5275154
• Log P: 3.5275154
• Molar Refractivity: 55.8793 cm^3
• Polarizability: 22.46028 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C365380

An adamantane derivative used in the preparation of organosilicon compounds with antiviral activity.

REFERENCES

• Grishina, E.V. et al.: Khim.-Farmat. Zhur., 22, 315 (1988)