(1r,3R,5S,7r)-1-bromo-3,5-bis(2H3)methyladamantane

• ChemBase ID: 162856
• Molecular Formular: C12H19Br
• Molecular Mass: 243.18326
• Monoisotopic Mass: 242.06701261
• SMILES: C1[C@@H]2C[C@@]3(C[C@]1(C[C@@](C3)(C2)Br)C)C
• Canonical SMILES: C[C@]12C[C@@H]3C[C@@](C1)(C)C[C@](C2)(C3)Br
• InChI: InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3/t9-,10+,11-,12-
• InChIKey: QUCXLVDIVQWYJR-CDECOKDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3R,5S,7r)-1-bromo-3,5-bis(^2H₃)methyladamantane
• IUPAC Traditional name: (1r,3R,5S,7r)-1-bromo-3,5-bis(^2H₃)methyladamantane
• Synonyms: 1-Bromo-3,5-dimethyl-tricyclo[3.3.1.13,7]decane-d6; 1-Bromo-3,5-dimethyladamantane-d6; 3,5-Dimethyl-1-bromoadamantane-d6; NSC 102293-d6; 1-Bromo-3,5-dimethyladamantane-d6

Database IDs

• CAS Number: 1189429-92-2
• PubChem SID: 162256991
• PubChem CID: 71314239

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7130108
• LogD (pH = 7.4): 3.7130108
• Log P: 3.7130108
• Molar Refractivity: 58.8628 cm^3
• Polarizability: 23.27011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Brown Liquid