2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 11305
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(non1)cccc2N
• Canonical SMILES: Nc1cccc2c1non2
• InChI: InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
• InChIKey: IPCMVRZVNJHUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 2,1,3-benzoxadiazol-4-amine
• Synonyms: 2,1,3-benzoxadiazol-4-amine; 4-Aminobenzofurazan 98%; benzo[c][1,2,5]oxadiazol-4-amine; Benzo[1,2,5]oxadiazol-4-ylamine

Database IDs

• CAS Number: 767-63-5
• MDL Number: MFCD00168448
• PubChem SID: 160974612
• PubChem CID: 584570

CALCULATED PROPERTIES

• Acid pKa: 17.159466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49433568
• LogD (pH = 7.4): 0.49434248
• Log P: 0.49434254
• Molar Refractivity: 36.8352 cm^3
• Polarizability: 14.102817 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%