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

• ChemBase ID: 161015
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: C1[C@@H]2C[C@@]3(C[C@]1(C[C@@](C3)(C2)N=[N+]=[N-])C)C
• Canonical SMILES: [N-]=[N+]=N[C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C12H19N3/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)14-15-13/h9H,3-8H2,1-2H3/t9-,10+,11-,12-
• InChIKey: YRFQAPSVRBSXEB-CDECOKDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3R,5S,7r)-1-azido-3,5-bis(^2H₃)methyladamantane
• IUPAC Traditional name: (1r,3R,5S,7r)-1-azido-3,5-bis(^2H₃)methyladamantane
• Synonyms: 1-azido-3,5-dimethyltricyclo[3.3.1.13,7]decane; 1-Azido-3,5-dimethyladamantane-d6

Database IDs

• CAS Number: 1185104-90-8
• PubChem SID: 162255150
• PubChem CID: 71313584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8792224
• LogD (pH = 7.4): 2.8792224
• Log P: 2.993268
• Molar Refractivity: 59.1208 cm^3
• Polarizability: 22.900131 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid