methyl 6-bromo-1H-indole-4-carboxylate

• ChemBase ID: 69154
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: [nH]1ccc2c(cc(cc12)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1cc[nH]2
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
• InChIKey: KPFSQBKJYHWFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1H-indole-4-carboxylate
• Synonyms: Methyl 6-bromo-4-indolecarboxylate; 6-BROMO-4-INDOLECARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 107650-22-6
• MDL Number: MFCD07357290
• PubChem SID: 162034883
• PubChem CID: 13770009

CALCULATED PROPERTIES

• Acid pKa: 14.171791
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8442373
• LogD (pH = 7.4): 2.8442373
• Log P: 2.8442373
• Molar Refractivity: 56.7926 cm^3
• Polarizability: 22.71412 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%