methyl 5-bromo-1H-indole-6-carboxylate

• ChemBase ID: 53124
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: [nH]1ccc2cc(c(cc12)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc2[nH]ccc2cc1Br
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)7-5-9-6(2-3-12-9)4-8(7)11/h2-5,12H,1H3
• InChIKey: IIOVQDYEEGSQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-indole-6-carboxylate
• Synonyms: Methyl 5-bromo-1H-indole-6-carboxylate

Database IDs

• CAS Number: 1227267-28-8
• MDL Number: MFCD11976066
• PubChem SID: 162057887
• PubChem CID: 49758006

CALCULATED PROPERTIES

• Acid pKa: 14.549963
• 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: 22.714272 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%