2,1,3-benzoxadiazol-5-amine

• ChemBase ID: 35333
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(non2)ccc(c1)N
• Canonical SMILES: Nc1ccc2c(c1)non2
• InChI: InChI=1S/C6H5N3O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
• InChIKey: JBKKAEOGAYZJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-5-amine
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-amine
• Synonyms: 2,1,3-Benzoxadiazol-5-amine

Database IDs

• CAS Number: 874-36-2
• MDL Number: MFCD00577106
• PubChem SID: 160998640
• PubChem CID: 4306964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4940138
• LogD (pH = 7.4): 0.49433842
• Log P: 0.49434254
• Molar Refractivity: 36.8352 cm^3
• Polarizability: 14.101451 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false