5-methoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 90576
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: o1c(=O)c2c(cccc2OC)[nH]c1=O
• Canonical SMILES: COc1cccc2c1c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C9H7NO4/c1-13-6-4-2-3-5-7(6)8(11)14-9(12)10-5/h2-4H,1H3,(H,10,12)
• InChIKey: KIZGBTDENGRWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 5-methoxy-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 5-Methoxy-2H-3,1-benzoxazine-2,4(1H)-dione; 5-Methoxy-1H-benzo[d][1,3]oxazine-2,4-dione; 5-Methoxyisatoic anhydride

Database IDs

• CAS Number: 67765-42-8
• MDL Number: MFCD11046419
• PubChem SID: 162077372
• PubChem CID: 10750295

CALCULATED PROPERTIES

• Acid pKa: 9.301543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3183718
• LogD (pH = 7.4): 1.3132942
• Log P: 1.3184369
• Molar Refractivity: 48.2895 cm^3
• Polarizability: 17.834732 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-264°C

Safety Information

• Storage Warning: Harmful/Irritant