propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-5H,7H-furo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 165645
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: c12c(cccc1c1c(c(nc3c1C(=O)OC3)C)C(=O)OC(C)C)non2
• Canonical SMILES: CC(OC(=O)c1c(C)nc2c(c1c1cccc3c1non3)C(=O)OC2)C
• InChI: InChI=1S/C18H15N3O5/c1-8(2)25-18(23)13-9(3)19-12-7-24-17(22)15(12)14(13)10-5-4-6-11-16(10)21-26-20-11/h4-6,8H,7H2,1-3H3
• InChIKey: KXBPHSXEFQBNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-5H,7H-furo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
• Synonyms: 4-(2,1,3-Benzoxadiazol-4-yl)-5,7-dihydro-2-methyl-5-oxo-furo[3,4-b]pyridine-3-carboxylic Acid 1-Methylethyl Ester; Dehydro Isradipine Lactone

Database IDs

• CAS Number: 1076199-91-1
• PubChem SID: 162259778
• PubChem CID: 29976815

CALCULATED PROPERTIES

• Acid pKa: 13.844679
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2971873
• LogD (pH = 7.4): 2.2972271
• Log P: 2.2972276
• Molar Refractivity: 90.956 cm^3
• Polarizability: 36.610035 Å^3
• Polar Surface Area: 104.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 160-163°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D229670

Isradipine derivative.