3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate

• ChemBase ID: 112107
• Molecular Formular: C8H19NO4
• Molecular Mass: 193.24076
• Monoisotopic Mass: 193.13140809
• SMILES: O.O.C[N+]1([O-])C2CCC1CC(O)C2
• Canonical SMILES: OC1CC2CCC(C1)[N+]2([O-])C.O.O
• InChI: InChI=1S/C8H15NO2.2H2O/c1-9(11)6-2-3-7(9)5-8(10)4-6;;/h6-8,10H,2-5H2,1H3;2*1H2
• InChIKey: JEEXHVTUKXUSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate
• IUPAC Traditional name: 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate dihydrate
• Synonyms: TROPINE-N-OXIDE

Database IDs

• CAS Number: 35772-43-1
• EC Number: 252-720-1
• PubChem SID: 162097369
• PubChem CID: 2723879

CALCULATED PROPERTIES

• Acid pKa: 15.124963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0908995
• LogD (pH = 7.4): -1.0908155
• Log P: -1.0908145
• Molar Refractivity: 42.6387 cm^3
• Polarizability: 16.313395 Å^3
• Polar Surface Area: 47.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222577

MP Biomedicals Rare Chemical collection