5-nitro-1,2-benzoxazol-3-amine

• ChemBase ID: 67187
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: o1nc(c2cc(ccc12)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc2c(N)noc2cc1
• InChI: InChI=1S/C7H5N3O3/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
• InChIKey: KIQGBLRPXXDRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 5-nitro-1,2-benzoxazol-3-amine
• Synonyms: 3-Amino-5-nitro-1,2-benzisoxazole

Database IDs

• CAS Number: 89793-82-8
• MDL Number: MFCD02112721
• PubChem SID: 162032923
• PubChem CID: 10678907

CALCULATED PROPERTIES

• Acid pKa: 15.367459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.062182
• LogD (pH = 7.4): 1.0621848
• Log P: 1.0621848
• Molar Refractivity: 45.1621 cm^3
• Polarizability: 16.88447 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%