3-(oxan-4-yl)-1,2-oxazol-5-amine

• ChemBase ID: 241277
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1c(noc1N)C1CCOCC1
• Canonical SMILES: Nc1onc(c1)C1CCOCC1
• InChI: InChI=1S/C8H12N2O2/c9-8-5-7(10-12-8)6-1-3-11-4-2-6/h5-6H,1-4,9H2
• InChIKey: ZDXUOHJZXAROBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(oxan-4-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(oxan-4-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD17243891
• PubChem SID: 164297187
• PubChem CID: 59253267

CALCULATED PROPERTIES

• Acid pKa: 15.982912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15004887
• LogD (pH = 7.4): 0.15052615
• Log P: 0.15053223
• Molar Refractivity: 44.7959 cm^3
• Polarizability: 16.59068 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.24

Product Information

• Purity: 95%