6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 92084
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: [nH]1c2ccc(cc2c(=O)oc1=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H5NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3,10H,(H,9,12)
• InChIKey: JYDXUDOZEQAXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 6-Hydroxy-2H-3,1-benzoxazine-2,4(1H)-dione; 6-Hydroxy-1H-benzo[d][1,3]oxazine-2,4-dione; 6-Hydroxyisatoic anhydride

Database IDs

• CAS Number: 195986-91-5
• MDL Number: MFCD00798201
• PubChem SID: 162078782
• PubChem CID: 2759315

CALCULATED PROPERTIES

• Acid pKa: 7.3187513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1660464
• LogD (pH = 7.4): 0.83182704
• Log P: 1.1725428
• Molar Refractivity: 43.8072 cm^3
• Polarizability: 15.948514 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.933

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%