methyl 5-bromo-1H-indole-3-carboxylate

• ChemBase ID: 67833
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: [nH]1cc(c2cc(ccc12)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,1H3
• InChIKey: MFOKOKHNSVUKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-indole-3-carboxylate
• Synonyms: Methyl 5-bromo-1H-indole-3-carboxylate

Database IDs

• CAS Number: 773873-77-1
• MDL Number: MFCD06203728
• PubChem SID: 162033568
• PubChem CID: 285091

CALCULATED PROPERTIES

• Acid pKa: 12.112865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8442373
• LogD (pH = 7.4): 2.8442292
• Log P: 2.8442373
• Molar Refractivity: 56.7926 cm^3
• Polarizability: 22.716677 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+%