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

• ChemBase ID: 42763
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1([nH]c2c(c1Br)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: DRJWEOYWZOGNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-bromoindole-2-carboxylate; Ethyl 3-bromo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 91348-45-7
• MDL Number: MFCD02071793
• PubChem SID: 162047526
• PubChem CID: 4715017

CALCULATED PROPERTIES

• Acid pKa: 10.060778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.121036
• LogD (pH = 7.4): 3.1202152
• Log P: 3.1210465
• Molar Refractivity: 61.4187 cm^3
• Polarizability: 24.551168 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%