6-(2-hydroxyacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 263327
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1c2cc(C(=O)CO)ccc2OCC1=O
• Canonical SMILES: OCC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C10H9NO4/c12-4-8(13)6-1-2-9-7(3-6)11-10(14)5-15-9/h1-3,12H,4-5H2,(H,11,14)
• InChIKey: BESPVPMNPMXFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-hydroxyacetyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-hydroxyacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD08442333
• PubChem SID: 164319237
• PubChem CID: 45792299

CALCULATED PROPERTIES

• Acid pKa: 11.4808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.504987
• LogD (pH = 7.4): -0.50502086
• Log P: -0.5049866
• Molar Refractivity: 52.9301 cm^3
• Polarizability: 19.593128 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%