3-amino-1,2-benzoxazole-6-carbonitrile

• ChemBase ID: 67053
• Molecular Formular: C8H5N3O
• Molecular Mass: 159.1448
• Monoisotopic Mass: 159.0432618
• SMILES: o1nc(c2ccc(cc12)C#N)N
• Canonical SMILES: N#Cc1ccc2c(c1)onc2N
• InChI: InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)12-11-8(6)10/h1-3H,(H2,10,11)
• InChIKey: OCJIURFDSUKEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,2-benzoxazole-6-carbonitrile
• IUPAC Traditional name: 3-amino-1,2-benzoxazole-6-carbonitrile
• Synonyms: 3-Amino-1,2-benzisoxazole-6-carbonitrile

Database IDs

• CAS Number: 229623-53-4
• MDL Number: MFCD09907912
• PubChem SID: 162032789
• PubChem CID: 11457835

CALCULATED PROPERTIES

• Acid pKa: 16.663452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9782878
• LogD (pH = 7.4): 0.97829676
• Log P: 0.9782969
• Molar Refractivity: 44.5632 cm^3
• Polarizability: 16.793365 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%