(2H3)methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

• ChemBase ID: 161259
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c12c(cccc1/C=C(/C(=O)C)\C(=O)OC)non2
• Canonical SMILES: COC(=O)/C(=C\c1cccc2c1non2)/C(=O)C
• InChI: InChI=1S/C12H10N2O4/c1-7(15)9(12(16)17-2)6-8-4-3-5-10-11(8)14-18-13-10/h3-6H,1-2H3/b9-6-
• InChIKey: HAKSGEWRUKTGEQ-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
• IUPAC Traditional name: (^2H₃)methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
• Synonyms: (cis/trans)-2-(1,2,3-Benzoxadiazol-4-yl-methylene)-3-oxo-butanoic Acid (Methyl-d3) Ester; (cis/trans)-2-(4-Benzofurazanylmethylene)-3-oxo-butanoic Acid (Methyl-d3) Ester

Database IDs

• PubChem SID: 162255394
• PubChem CID: 46780661

CALCULATED PROPERTIES

• Acid pKa: 18.422054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.782205
• LogD (pH = 7.4): 1.782205
• Log P: 1.782205
• Molar Refractivity: 63.5312 cm^3
• Polarizability: 24.715874 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Dark Yellow Oil

DETAILS

Toronto Research Chemicals - B203652

A synthetic intermediate for the production of isotopically labelled Isradipine.