1-Boc-3-bromoindole - CAS 143259-56-7

Catalog:	BB009530
Product Name:	1-Boc-3-bromoindole
CAS:	143259-56-7
Synonyms:	3-bromo-1-indolecarboxylic acid tert-butyl ester; tert-butyl 3-bromoindole-1-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 3-bromoindole-1-carboxylate
Description:	1-Boc-3-bromoindole (CAS# 143259-56-7) is a useful research chemical.
Molecular Weight:	296.16
Molecular Formula:	C13H14BrNO2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)Br
InChI:	InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-8H,1-3H3
InChI Key:	DMNYMGSBBRRGOW-UHFFFAOYSA-N
Boiling Point:	367.9 °C at 760 mmHg
Density:	1.37 g/cm³
MDL:	MFCD05864772
LogP:	4.18700

Publication Number	Title	Priority Date
WO-2021127333-A1	Trpml modulators	20191219
WO-2021083060-A1	Five-membered heterocyclic oxocarboxylic acid compound and medical use thereof	20191028
WO-2020198478-A1	Serotonin 5-ht2b inhibitory compounds	20190328
WO-2019089648-A1	Toll-like receptor 8 (tlr8)-specific antagonists and methods of making and uses thereof	20171030
CN-111542515-A	TOLL-like receptor 8(TLR8) specific antagonist and preparation method and application thereof	20171030

PMID	Publication Date	Title	Journal
19191556	20090306	Stereoselective synthesis of chiral IBR2 analogues	The Journal of organic chemistry

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Related Functional Groups

Indoles

[1884330-89-5]
1-Methyl-1H-indole-5-D
[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[119910-45-1]
2-bromo-1H-indole-3-carbaldehyde
[61149-52-8]
Ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
[6960-46-9]
Ethyl 7-nitroindole-2-carboxylate
[771-50-6]
Indole-3-carboxylic acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	295.02079
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	295.02079
Rotatable Bond Count:	2
Topological Polar Surface Area:	31.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4