1-bromo-3-methyladamantane

• ChemBase ID: 162948
• Molecular Formular: C11H17Br
• Molecular Mass: 229.15668
• Monoisotopic Mass: 228.05136254
• SMILES: C12(CC3CC(C1)CC(C2)(C3)Br)C
• Canonical SMILES: CC12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C11H17Br/c1-10-3-8-2-9(4-10)6-11(12,5-8)7-10/h8-9H,2-7H2,1H3
• InChIKey: MXAYGTASSPYUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methyladamantane
• IUPAC Traditional name: 1-bromo-3-methyladamantane
• Synonyms: 1-Bromo-3-methyl-tricyclo[3.3.1.13,7]decane; 1-Bromo-3-methyl-adamantane; 1-Methyl-3-bromoadamantane; NSC 255329; 1-Bromo-3-methyladamantane

Database IDs

• CAS Number: 702-77-2
• PubChem SID: 162257083
• PubChem CID: 429462

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4129636
• LogD (pH = 7.4): 3.4129636
• Log P: 3.4129636
• Molar Refractivity: 54.3877 cm^3
• Polarizability: 21.445066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B685050

Intermediate int he preparation of Memantine derivatives.

REFERENCES

• Aigami, K., et al.: J. Med. Chem., 18, 713 (1975)