5-Amino-1-Boc-indole - CAS 166104-20-7

Catalog:	BB012244
Product Name:	5-Amino-1-Boc-indole
CAS:	166104-20-7
Synonyms:	5-amino-1-indolecarboxylic acid tert-butyl ester; tert-butyl 5-aminoindole-1-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 5-aminoindole-1-carboxylate
Description:	5-Amino-1-Boc-indole (CAS# 166104-20-7) is a useful research chemical.
Molecular Weight:	232.28
Molecular Formula:	C13H16N2O2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)N
InChI:	InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
InChI Key:	KYCVRKPFNLCHLL-UHFFFAOYSA-N
Boiling Point:	384.15 °C at 760 mmHg
Density:	1.167 g/cm³
Appearance:	Brown oily liquid
MDL:	MFCD04114746
LogP:	3.58790

Publication Number	Title	Priority Date
WO-2021127397-A1	Nitrogen heterocyclic compounds and methods of use	20191219
WO-2021072269-A1	Targeted bifunctional degraders	20191010
WO-2020211839-A1	Jak1 selective kinase inhibitor	20190419
TW-202104215-A	Jak1 selective kinase inhibitor	20190419
CA-3079607-A1	Benzimidazole-indole inhibitors of mnk1 and mnk2	20171019

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Related Functional Groups

Indoles

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[53995-78-1]
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[365547-91-7]
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[61149-52-8]
Ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
[1477-50-5]
Indole-2-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:	298
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	232.121177757
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	232.121177757
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6