5-amino-2,3-dihydro-1,2-benzoxazol-3-one

• ChemBase ID: 798462
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c12o[nH]c(=O)c1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)[nH]o2
• InChI: InChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,8H2,(H,9,10)
• InChIKey: JHZLNIKHHDHXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 5-amino-2H-1,2-benzoxazol-3-one
• Synonyms: 5-amino-1,2-benzisoxazol-3(2h)-one

Database IDs

• CAS Number: 73498-28-9

CALCULATED PROPERTIES

• Acid pKa: 8.816699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.050225757
• LogD (pH = 7.4): 0.039966222
• Log P: 0.054451786
• Molar Refractivity: 39.8033 cm^3
• Polarizability: 14.292569 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%