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

• ChemBase ID: 103331
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: Oc1nc2ccccc2c(=O)o1
• Canonical SMILES: Oc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
• InChIKey: TXJUTRJFNRYTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-hydroxy-3,1-benzoxazin-4-one
• Synonyms: 3,1-Benzoxazine-2,4(1H)-dione; Anthranilic acid N-carboxylic acid anhydride; ISATOIC ANHYDRIDE

Database IDs

• CAS Number: 118-48-9
• EC Number: 204-255-0
• PubChem SID: 162090663
• PubChem CID: 8359

CALCULATED PROPERTIES

• Acid pKa: 5.5835266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92093503
• LogD (pH = 7.4): -0.84625614
• Log P: 1.9759982
• Molar Refractivity: 42.5814 cm^3
• Polarizability: 15.226561 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96-97%

DETAILS

MP Biomedicals - 02151352

Crystalline
Purity: 96-97%