2-oxa-5-azabicyclo[4.1.0]heptane hydrochloride

• ChemBase ID: 283164
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C1C2C1OCCN2.Cl
• Canonical SMILES: C1COC2C(N1)C2.Cl
• InChI: InChI=1S/C5H9NO.ClH/c1-2-7-5-3-4(5)6-1;/h4-6H,1-3H2;1H
• InChIKey: LSXYMAXTOFOAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441759
• PubChem SID: 180668695
• PubChem CID: 54595647

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

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%