2-(2-hydroxyphenyl)-4H-1,3-benzoxazin-4-one

• ChemBase ID: 171123
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1ccc2c(c1)c(=O)nc(o2)c1ccccc1O
• Canonical SMILES: Oc1ccccc1c1nc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C14H9NO3/c16-11-7-3-1-5-9(11)14-15-13(17)10-6-2-4-8-12(10)18-14/h1-8,16H
• InChIKey: NSWIROGSZPXREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-4H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one
• Synonyms: 2-(2-Hydroxyphenyl)benz[e][1,3]oxazin-4-one; 2-(2'-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one; 2-(o-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one; 2-(2-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one

Database IDs

• CAS Number: 1218-69-5
• PubChem SID: 164227033
• PubChem CID: 12752739

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: 24.910383 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H951240

Intermediate in the production of Deferasirox.