5-methoxy-1,2-oxazol-3-amine

• ChemBase ID: 67388
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: o1nc(cc1OC)N
• Canonical SMILES: COc1cc(no1)N
• InChI: InChI=1S/C4H6N2O2/c1-7-4-2-3(5)6-8-4/h2H,1H3,(H2,5,6)
• InChIKey: PVDLBNRYTGXVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-methoxy-1,2-oxazol-3-amine
• Synonyms: 5-Methoxyisoxazol-3-amine; 3-amino-5-methoxyisoxazole

Database IDs

• CAS Number: 32326-25-3
• MDL Number: MFCD09701967
• PubChem SID: 162033123
• PubChem CID: 11007859

CALCULATED PROPERTIES

• Acid pKa: 16.753918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03487064
• LogD (pH = 7.4): 0.03494163
• Log P: 0.034942534
• Molar Refractivity: 28.2304 cm^3
• Polarizability: 10.077763 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%