8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 35851
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: o1c(=O)c2c([nH]c1=O)c(ccc2)C
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C9H7NO3/c1-5-3-2-4-6-7(5)10-9(12)13-8(6)11/h2-4H,1H3,(H,10,12)
• InChIKey: CHKUQVBJPDLANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-methyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 8-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione; 3-Methylisatoic anhydride; 8-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 66176-17-8
• MDL Number: MFCD03426399
• PubChem SID: 160999158
• PubChem CID: 2759870

CALCULATED PROPERTIES

• Acid pKa: 9.438112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.989482
• LogD (pH = 7.4): 1.9857677
• Log P: 1.9895296
• Molar Refractivity: 46.8675 cm^3
• Polarizability: 17.030008 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%