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

• ChemBase ID: 66300
• Molecular Formular: C14H14BrNO3
• Molecular Mass: 324.16986
• Monoisotopic Mass: 323.01570531
• SMILES: n1(cc(c2cc(ccc12)Br)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cc(Br)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H14BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-8H,1-3H3
• InChIKey: SESUUKNLBXWLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-formylindole-1-carboxylate
• Synonyms: 1-Boc-5-Bromo-3-formylindole; tert-Butyl 5-bromo-3-formyl-1H-indole-1-carboxylate; 5-Bromo-1-(tert-butoxycarbonyl)-3-formyl-1H-indole; 5-Bromo-1H-indole-3-carboxaldehyde, N-BOC protected 98%; 5-BROMO-3-FORMYLINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 325800-39-3
• MDL Number: MFCD05864691
• PubChem SID: 162032038
• PubChem CID: 16414193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5463226
• LogD (pH = 7.4): 3.5463226
• Log P: 3.5463226
• Molar Refractivity: 76.0508 cm^3
• Polarizability: 30.139769 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-163°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%