3-oxa-8-azabicyclo[3.2.1]octane

• ChemBase ID: 118518
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1C2CCC1COC2
• Canonical SMILES: O1CC2CCC(C1)N2
• InChI: InChI=1S/C6H11NO/c1-2-6-4-8-3-5(1)7-6/h5-7H,1-4H2
• InChIKey: MNILDQSRDHCFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 280-07-9
• MDL Number: MFCD18250273
• PubChem SID: 162107356
• PubChem CID: 15235179

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

Physical Property

• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: HCl