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

• ChemBase ID: 18693
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1(c(=O)oc2c1ccc(c2)N)CC(=O)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)n2CC(=O)N(C)C
• InChI: InChI=1S/C11H13N3O3/c1-13(2)10(15)6-14-8-4-3-7(12)5-9(8)17-11(14)16/h3-5H,6,12H2,1-2H3
• InChIKey: ADYAHGMIHVGXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08144835
• PubChem SID: 160982000
• PubChem CID: 6501512

CALCULATED PROPERTIES

• Acid pKa: 15.260775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5160561
• LogD (pH = 7.4): -0.5148558
• Log P: -0.5148404
• Molar Refractivity: 61.7807 cm^3
• Polarizability: 23.08342 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false