2-(2-hydroxyphenyl)(2H4)-4H-1,3-benzoxazin-4-one; 2-[2-hydroxy(2H4)phenyl]-4H-1,3-benzoxazin-4-one

• ChemBase ID: 171124
• Molecular Formular: C28H18N2O6
• Molecular Mass: 478.45232
• Monoisotopic Mass: 478.11648631
• SMILES: c1ccc2c(c1)c(=O)nc(o2)c1ccccc1O.c1ccc2c(c1)c(=O)nc(o2)c1ccccc1O
• Canonical SMILES: Oc1ccccc1c1nc(=O)c2c(o1)cccc2.Oc1ccccc1c1nc(=O)c2c(o1)cccc2
• InChI: InChI=1S/2C14H9NO3/c2*16-11-7-3-1-5-9(11)14-15-13(17)10-6-2-4-8-12(10)18-14/h2*1-8,16H
• InChIKey: BSBDQXWAPDAIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)(^2H₄)-4H-1,3-benzoxazin-4-one; 2-[2-hydroxy(^2H₄)phenyl]-4H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-(2-hydroxyphenyl)(^2H₄)-1,3-benzoxazin-4-one; 2-[2-hydroxy(^2H₄)phenyl]-1,3-benzoxazin-4-one
• Synonyms: 2-(2-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one-d4 (Mixture of 2-Hydroxyphenyl-d4 & Benzoxazinone-d4)

Database IDs

• PubChem SID: 164227034
• PubChem CID: 71749266

CALCULATED PROPERTIES

• Acid pKa: 9.83202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0278575
• LogD (pH = 7.4): 3.0262861
• Log P: 3.0278778
• Molar Refractivity: 65.8773 cm^3
• Polarizability: 24.932648 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H951242

Intermediate in the production of labelled Deferasirox.