6-(2-methylpropanoyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 272773
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(=O)[nH]c2c(o1)cc(C(=O)C(C)C)cc2
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)oc(=O)[nH]2)C
• InChI: InChI=1S/C11H11NO3/c1-6(2)10(13)7-3-4-8-9(5-7)15-11(14)12-8/h3-6H,1-2H3,(H,12,14)
• InChIKey: OINVUOULQDNSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropanoyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-(2-methylpropanoyl)-3H-1,3-benzoxazol-2-one
• Synonyms: 6-(2-methylpropanoyl)-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD11211452
• PubChem SID: 164328683
• PubChem CID: 43161896

CALCULATED PROPERTIES

• Acid pKa: 9.3316345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1327355
• LogD (pH = 7.4): 2.1279957
• Log P: 2.1327963
• Molar Refractivity: 55.8684 cm^3
• Polarizability: 20.748978 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%