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

• ChemBase ID: 65381
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C12CNCC(CC1)O2.Cl
• Canonical SMILES: N1CC2CCC(C1)O2.Cl
• InChI: InChI=1S/C6H11NO.ClH/c1-2-6-4-7-3-5(1)8-6;/h5-7H,1-4H2;1H
• InChIKey: XADOTNAXKKFKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3-azabicyclo[3.2.1]octane hydrochloride
• IUPAC Traditional name: 8-oxa-3-azabicyclo[3.2.1]octane hydrochloride
• Synonyms: 8-Oxa-3-azabicyclo[3.2.1]octane hydrochloride; 8-Oxa-3-azabicyclo octane HCl; 8-Oxa-3-azabicyclo[3,2,1]octane hydrochloride

Database IDs

• CAS Number: 54745-74-3
• MDL Number: MFCD09800611
• PubChem SID: 162031120
• PubChem CID: 21983536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7778578
• LogD (pH = 7.4): -1.1536355
• 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: 96%