6,7-dimethoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 37060
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1(c(cc2c(c1)c(=O)oc(=O)[nH]2)OC)OC
• Canonical SMILES: COc1cc2[nH]c(=O)oc(=O)c2cc1OC
• InChI: InChI=1S/C10H9NO5/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)16-9(5)12/h3-4H,1-2H3,(H,11,13)
• InChIKey: SHWCMBUPQTWNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6,7-dimethoxy-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6,7-Dimethoxy-1H-benzo[d][1,3]oxazine-2,4-dione; 6,7-dimethoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 6,7-Dimethoxy-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 20197-92-6
• MDL Number: MFCD03426390
• PubChem SID: 161000367
• PubChem CID: 2758423

CALCULATED PROPERTIES

• Acid pKa: 9.407044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1607145
• LogD (pH = 7.4): 1.1567264
• Log P: 1.1607656
• Molar Refractivity: 54.7527 cm^3
• Polarizability: 20.391712 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%