4-azaspiro[bicyclo[2.2.2]octane-2,2'-oxirane] hydrochloride

• ChemBase ID: 122603
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: C12(OC1)CN1CCC2CC1.Cl
• Canonical SMILES: C1CC2CCN1CC12CO1.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-3-9-4-2-7(1)8(5-9)6-10-8;/h7H,1-6H2;1H
• InChIKey: GCLCYDKLKBIAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azaspiro[bicyclo[2.2.2]octane-2,2'-oxirane] hydrochloride
• IUPAC Traditional name: 4-azaspiro[bicyclo[2.2.2]octane-2,2'-oxirane] hydrochloride
• Synonyms: 1'-azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane] hydrochloride; Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] Hydrochloride

Database IDs

• CAS Number: 64148-68-9
• PubChem SID: 162216956
• PubChem CID: 17174871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.769132
• LogD (pH = 7.4): -1.0622041
• Log P: 0.2524422
• Molar Refractivity: 38.9034 cm^3
• Polarizability: 15.496384 Å^3
• Polar Surface Area: 15.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Product Information

• Salt Data: HCl

DETAILS

Toronto Research Chemicals - S682980

Intermediate in the preparation of Cevimeline and respective derivatives.