2,6-diethyl 1H-indole-2,6-dicarboxylate

• ChemBase ID: 298807
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(cc2ccc(cc2[nH]1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)[nH]c(c2)C(=O)OCC
• InChI: InChI=1S/C14H15NO4/c1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h5-8,15H,3-4H2,1-2H3
• InChIKey: ISQYBMUDGXFHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl 1H-indole-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl 1H-indole-2,6-dicarboxylate
• Synonyms: Indole-2,6-dicarboxylic acid diethyl ester; Diethyl indole-2,6-dicarboxylate; 吲哚-2,6-二羧酸而乙酯

Database IDs

• CAS Number: 107516-75-6
• MDL Number: MFCD03411566
• PubChem SID: 180684338
• PubChem CID: 44754779

CALCULATED PROPERTIES

• Acid pKa: 9.453902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7125363
• LogD (pH = 7.4): 2.7092295
• Log P: 2.7125788
• Molar Refractivity: 70.5698 cm^3
• Polarizability: 28.068924 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%