3-methyl-4-nitro-1,2-oxazol-5-amine

• ChemBase ID: 87007
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: n1c(c(c(o1)N)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(N)onc1C
• InChI: InChI=1S/C4H5N3O3/c1-2-3(7(8)9)4(5)10-6-2/h5H2,1H3
• InChIKey: NRYUCAPNMJIWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitro-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-methyl-4-nitro-1,2-oxazol-5-amine
• Synonyms: 3-Methyl-4-nitroisoxazol-5-amine; 5-Amino-3-methyl-4-nitroisoxazole; 3-methyl-4-nitroisoxazol-5-amine

Database IDs

• CAS Number: 41230-51-7
• MDL Number: MFCD00067955
• PubChem SID: 162074123
• PubChem CID: 289989

CALCULATED PROPERTIES

• Acid pKa: 11.235715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31949627
• LogD (pH = 7.4): 0.31945083
• Log P: 0.31951064
• Molar Refractivity: 33.3699 cm^3
• Polarizability: 11.365854 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%