ethyl 5-bromo-3-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 65068
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: c1(ccc2[nH]c(c(c2c1)O)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1O)cc(cc2)Br
• InChI: InChI=1S/C11H10BrNO3/c1-2-16-11(15)9-10(14)7-5-6(12)3-4-8(7)13-9/h3-5,13-14H,2H2,1H3
• InChIKey: YULOKRNQEYIONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-hydroxy-1H-indole-2-carboxylate
• Synonyms: 5-Bromo-3-hydroxy-1H-indole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 153501-18-9; 153501-30-5
• MDL Number: MFCD06659772
• PubChem SID: 162030807
• PubChem CID: 54677169

CALCULATED PROPERTIES

• Acid pKa: 9.292381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4674127
• LogD (pH = 7.4): 3.4620788
• Log P: 3.4674811
• Molar Refractivity: 63.3996 cm^3
• Polarizability: 25.212471 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%