3-oxa-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase ID: 69064
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C12COCC(CC1)N2.Cl
• Canonical SMILES: O1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C6H11NO.ClH/c1-2-6-4-8-3-5(1)7-6;/h5-7H,1-4H2;1H
• InChIKey: QCOHPFLNQAVPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC Traditional name: 3-oxa-8-azabicyclo[3.2.1]octane hydrochloride
• Synonyms: 3-Oxa-8-azabicyclo[3.2.1]octane hydrochloride

Database IDs

• CAS Number: 904316-92-3
• MDL Number: MFCD11865200
• PubChem SID: 162034793
• PubChem CID: 53401129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.058046
• LogD (pH = 7.4): -1.9581289
• Log P: 0.11395268
• Molar Refractivity: 30.6493 cm^3
• Polarizability: 12.542403 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%