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

• ChemBase ID: 266258
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N1c2cc(ccc2OCC1=O)C(O)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(O)C
• InChI: InChI=1S/C10H11NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4,6,12H,5H2,1H3,(H,11,13)
• InChIKey: MPRYXQYGRGVBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12183778
• PubChem SID: 164322168
• PubChem CID: 43498323

CALCULATED PROPERTIES

• Acid pKa: 11.571882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40383884
• LogD (pH = 7.4): 0.40381142
• Log P: 0.4038392
• Molar Refractivity: 52.0598 cm^3
• Polarizability: 19.480051 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%