tert-butyl 3-bromo-5-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 66385
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: n1(cc(c2cc(ccc12)OC)Br)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
• InChIKey: DCTZDUWRIAYEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5-methoxyindole-1-carboxylate
• Synonyms: 1-Boc-3-Bromo-5-methoxyindole; 3-Bromo-5-methoxyindole-1-carboxylic acid tert-butyl ester; 3-Bromo-5-methoxyindole, N-BOC protected 98%

Database IDs

• CAS Number: 348640-11-9
• MDL Number: MFCD05864762
• PubChem SID: 162032123
• PubChem CID: 22477274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6761491
• LogD (pH = 7.4): 3.6761491
• Log P: 3.6761491
• Molar Refractivity: 75.93 cm^3
• Polarizability: 30.750103 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%