2-(6-amino-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 18263
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1(c(=O)oc2c1ccc(c2)N)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(=O)oc2c1ccc(c2)N
• InChI: InChI=1S/C9H9N3O3/c10-5-1-2-6-7(3-5)15-9(14)12(6)4-8(11)13/h1-3H,4,10H2,(H2,11,13)
• InChIKey: MWVDQACCXLYDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: 2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: 2-(6-Amino-2-oxo-benzooxazol-3-yl)-acetamide

Database IDs

• MDL Number: MFCD08056154
• PubChem SID: 160981570
• PubChem CID: 6485818

CALCULATED PROPERTIES

• Acid pKa: 15.092055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96323854
• LogD (pH = 7.4): -0.96220577
• Log P: -0.9621926
• Molar Refractivity: 51.9873 cm^3
• Polarizability: 19.433517 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false