tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate

• ChemBase ID: 63637
• Molecular Formular: C14H16BrNO2
• Molecular Mass: 310.18634
• Monoisotopic Mass: 309.03644076
• SMILES: c1c2c(cccc2CBr)n(C(=O)OC(C)(C)C)c1
• Canonical SMILES: BrCc1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-15)5-4-6-12(11)16/h4-8H,9H2,1-3H3
• InChIKey: VZNWJFMNSJLKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(bromomethyl)indole-1-carboxylate
• Synonyms: tert-Butyl 4-(bromomethyl)indole-1-carboxylate

Database IDs

• CAS Number: 220499-13-8
• MDL Number: MFCD09834882
• PubChem SID: 162029376
• PubChem CID: 12148525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.837805
• LogD (pH = 7.4): 3.837805
• Log P: 3.837805
• Molar Refractivity: 74.6944 cm^3
• Polarizability: 29.927097 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%