methyl 4-bromo-1H-indole-2-carboxylate

• ChemBase ID: 71462
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1ccc2[nH]c(cc2c1Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2Br
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h2-5,12H,1H3
• InChIKey: DTPOJMDJBBGYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1H-indole-2-carboxylate
• Synonyms: Methyl 4-bromo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 167479-13-2
• MDL Number: MFCD04966956
• PubChem SID: 162037050
• PubChem CID: 4714973

CALCULATED PROPERTIES

• Acid pKa: 10.967893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7642372
• LogD (pH = 7.4): 2.7641354
• Log P: 2.7642386
• Molar Refractivity: 56.6701 cm^3
• Polarizability: 22.720734 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.431

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%; 97%