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N-Boc-5-bromoindole

CAT: 0804-HY-W021597-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W021597-01Size:5 g
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Description
N-Boc-5-bromoindole is formed as an intermediate for the synthesis of di-Boc-protected 5-aminoindole via a Buchwald-Hartwig amination with tBu-carbamate followed by regioselective bromination[1].
CAS Number
182344-70-3
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/n-boc-5-bromoindole.html
Purity
99.98
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=C(OC(C)(C)C)N1C=CC2=C1C=CC(Br)=C2
Molecular Formula
C13H14BrNO2
Molecular Weight
296.16
Precautions
H315, H319, H335
References & Citations
[1]Christoffer Bengtsson, et al. Rapid Construction of a Chloromethyl-Substituted Duocarmycin-like Prodrug. Molecules. 2023 Jun 16;28 (12) :4818.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-Boc-5-bromoindole
CAS Number182344-70-3
PubChem CID2728482
IUPAC Nametert-butyl 5-bromoindole-1-carboxylate
Molecular FormulaC13H14BrNO2
Molecular Weight296.16
XLogP4
Topological Polar Surface Area31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity300
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)Br
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
Chemical Structure
2D Structure
2D structure of N-Boc-5-bromoindole
CAS: 182344-70-3
CID: 2728482
Formula: C13H14BrNO2
MW: 296.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.16
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass295.02079
Monoisotopic Mass295.02079
Topological Polar Surface Area31.2 Ų
Heavy Atom Count17
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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