ethyl 5-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 301869
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: CCOC(=O)c1cc2cc(ccc2[nH]1)O
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)O
• InChI: InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3
• InChIKey: WANAXLMRGYGCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1H-indole-2-carboxylate
• Synonyms: 5-Hydroxyindole-2-carboxylic acid ethyl ester; Ethyl 5-hydroxyindole-2-carboxylate; Ethyl 5-hydroxyindole-2-carboxylate; 5-羟基吲哚-2-甲酸乙酯

Database IDs

• CAS Number: 24985-85-1
• EC Number: 246-554-9
• MDL Number: MFCD00015458
• Beilstein Number: 476925

CALCULATED PROPERTIES

• Acid pKa: 9.557564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0486908
• LogD (pH = 7.4): 2.0457394
• Log P: 2.0487285
• Molar Refractivity: 55.7768 cm^3
• Polarizability: 22.402334 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98+%