5-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 66996
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O1CC(=O)Nc2c1cccc2O
• Canonical SMILES: O=C1COc2c(N1)c(O)ccc2
• InChI: InChI=1S/C8H7NO3/c10-5-2-1-3-6-8(5)9-7(11)4-12-6/h1-3,10H,4H2,(H,9,11)
• InChIKey: RVBZJDZYVVGTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5-hydroxy-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 5-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one; 5-Hydroxy-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 177210-33-2
• MDL Number: MFCD09999155
• PubChem SID: 162032732
• PubChem CID: 45789807

CALCULATED PROPERTIES

• Acid pKa: 8.786036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45082554
• LogD (pH = 7.4): 0.4336807
• Log P: 0.4510486
• Molar Refractivity: 42.806 cm^3
• Polarizability: 15.8150835 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%