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

• ChemBase ID: 293463
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: O=c1[nH]c2c(OC)cccc2c(=O)o1
• Canonical SMILES: COc1cccc2c1[nH]c(=O)oc2=O
• InChI: InChI=1S/C9H7NO4/c1-13-6-4-2-3-5-7(6)10-9(12)14-8(5)11/h2-4H,1H3,(H,10,12)
• InChIKey: ZPTOZGCACQWXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-methoxy-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-Methoxy-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 34954-65-9
• PubChem SID: 180678994
• PubChem CID: 10559679

CALCULATED PROPERTIES

• Acid pKa: 8.941811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3182877
• LogD (pH = 7.4): 1.3067607
• Log P: 1.3184369
• Molar Refractivity: 48.2895 cm^3
• Polarizability: 17.833862 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%