1,3-oxazolidin-2-imine

• ChemBase ID: 286587
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: C1(=N)NCCO1
• Canonical SMILES: N=C1NCCO1
• InChI: InChI=1S/C3H6N2O/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
• InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazolidin-2-imine
• IUPAC Traditional name: 1,3-oxazolidin-2-imine
• Synonyms: 1,3-oxazolidin-2-imine

Database IDs

• MDL Number: MFCD11168303
• PubChem SID: 180672118
• PubChem CID: 238663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6114738
• LogD (pH = 7.4): -1.5189903
• Log P: -0.26815122
• Molar Refractivity: 31.7581 cm^3
• Polarizability: 8.134573 Å^3
• Polar Surface Area: 45.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -0.717

Product Information

• Purity: 95%