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

• ChemBase ID: 144638
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: CC(C)(C)OC(=O)n1ccc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
• InChIKey: PBWDRTGTQIXVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromoindole-1-carboxylate
• Synonyms: tert-Butyl 5-bromoindole-1-carboxylate; N-Boc-5-bromoindole; TERT-BUTYL 5-BROMO-1H-INDOLE-1-CARBOXYLATE; 5-溴吲哚-1-羧酸叔丁酯; N-Boc-5-溴吲哚

Database IDs

• CAS Number: 182344-70-3
• MDL Number: MFCD02090067
• PubChem SID: 24879694; 162238850
• PubChem CID: 2728482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8338203
• LogD (pH = 7.4): 3.8338203
• Log P: 3.8338203
• Molar Refractivity: 69.4668 cm^3
• Polarizability: 28.193996 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H14BrNO2

DETAILS

Sigma Aldrich - 557749

Packaging
5, 25 g in glass bottle