(1,3-oxazol-2-yl)methanamine

• ChemBase ID: 811993
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: NCc1occn1
• Canonical SMILES: NCc1ncco1
• InChI: InChI=1S/C4H6N2O/c5-3-4-6-1-2-7-4/h1-2H,3,5H2
• InChIKey: ZLKZGKDNYHEPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-oxazol-2-yl)methanamine
• IUPAC Traditional name: 1,3-oxazol-2-ylmethanamine
• Synonyms: C-OXAZOL-2-YL-METHYLAMINE

Database IDs

• CAS Number: 885331-17-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6755097
• LogD (pH = 7.4): -1.1430631
• Log P: -0.8859279
• Molar Refractivity: 24.5678 cm^3
• Polarizability: 9.695142 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%