7-(2H3)methoxy-6-methoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 172508
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(ccc2c(c1OC)C(=O)OC2)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2
• InChI: InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
• InChIKey: ORFFGRQMMWVHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₃)methoxy-6-methoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 7-(^2H₃)methoxy-6-methoxy-3H-2-benzofuran-1-one
• Synonyms: 6,7-Dimethoxy-1(3H)-isobenzofuranone-d3; Opianyl-d3; Meconic Lactone-d3; 6,7-Dimethoxyphthalide-d3; NSC 35547-d3; Meconin-d3

Database IDs

• CAS Number: 29809-15-2
• PubChem SID: 164228418
• PubChem CID: 71749883

CALCULATED PROPERTIES

• Acid pKa: 15.215941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2126075
• LogD (pH = 7.4): 1.2126075
• Log P: 1.2126075
• Molar Refractivity: 49.5643 cm^3
• Polarizability: 19.098463 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M202902

A lactone of meconinic acid, extracted from opium. Meconin is a marker for illicit opiate use.

REFERENCES

• Pavlic, M., et al.: Anal. Bioanal. Chem., 386, 69 (2006)
• Morley, S., et al.: J. Anal. Toxicol., 31, 105 (2006)
• Ashour, A., et al.: Drug Test. Anal., 1, 327 (2006)