ethyl 6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate

• ChemBase ID: 74062
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1(c(c(c2c1ccc1nonc21)C(=O)OCC)C)O
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1c1nonc1cc2)O
• InChI: InChI=1S/C12H11N3O4/c1-3-18-12(16)9-6(2)15(17)8-5-4-7-11(10(8)9)14-19-13-7/h4-5,17H,3H2,1-2H3
• InChIKey: WNYUNHCDFJJTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate
• Synonyms: Ethyl 6-hydroxy-7-methyl-6H-1,2,5-oxadiazolo[3,4-e]indole-8-carboxylate 90+%

Database IDs

• MDL Number: MFCD00168580
• PubChem SID: 162038981
• PubChem CID: 2729428

CALCULATED PROPERTIES

• Acid pKa: 10.877371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3095698
• LogD (pH = 7.4): 1.3094276
• Log P: 1.3095717
• Molar Refractivity: 68.3202 cm^3
• Polarizability: 26.841566 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231°C

Safety Information

• Storage Warning: Irritant