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

• ChemBase ID: 42212
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1([nH]c2c(c1Br)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
• InChIKey: FSLMMQAVWOFUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-indole-2-carboxylate
• Synonyms: Methyl 3-bromo-1H-indole-2-carboxylate; 3-Bromo-1H-indole-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 220664-31-3
• MDL Number: MFCD03844858
• PubChem SID: 162046975
• PubChem CID: 2764320

CALCULATED PROPERTIES

• Acid pKa: 10.066747
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.764228
• LogD (pH = 7.4): 2.7634187
• Log P: 2.7642386
• Molar Refractivity: 56.6701 cm^3
• Polarizability: 22.727552 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%