2-oxa-5-azabicyclo[4.1.0]heptane

• ChemBase ID: 282644
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1C2C1OCCN2
• Canonical SMILES: C1COC2C(N1)C2
• InChI: InChI=1S/C5H9NO/c1-2-7-5-3-4(5)6-1/h4-6H,1-3H2
• InChIKey: TWWBQCNHUYGMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-5-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 2-oxa-5-azabicyclo[4.1.0]heptane
• Synonyms: 2-oxa-5-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD17480503
• PubChem SID: 180668175
• PubChem CID: 50986266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8950706
• LogD (pH = 7.4): -1.1606829
• Log P: -0.40341
• Molar Refractivity: 26.0047 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%