2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 305573
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1c(cc2c(c1)NC(=O)C(O2)O)O
• Canonical SMILES: O=C1Nc2ccc(cc2OC1O)O
• InChI: InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)
• InChIKey: HDRDOKTYPONKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: DHBOA; 2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 69804-59-7

CALCULATED PROPERTIES

• Acid pKa: 9.307026
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.16224162
• LogD (pH = 7.4): 0.15698701
• Log P: 0.16230893
• Molar Refractivity: 44.0044 cm^3
• Polarizability: 16.493864 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder