1-Boc-indole-3-boronic Acid - CAS 181365-26-4

Catalog:	BB013808
Product Name:	1-Boc-indole-3-boronic Acid
CAS:	181365-26-4
Synonyms:	[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-indolyl]boronic acid; [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid

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Computed Properties

IUPAC Name:	[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic acid
Description:	1-Boc-indole-3-boronic Acid (CAS# 181365-26-4) is a useful research chemical.
Molecular Weight:	261.08
Molecular Formula:	C13H16NO4B
Canonical SMILES:	B(C1=CN(C2=CC=CC=C12)C(=O)OC(C)(C)C)(O)O
InChI:	InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-8-10(14(17)18)9-6-4-5-7-11(9)15/h4-8,17-18H,1-3H3
InChI Key:	UAGJZZDMFOTJRN-UHFFFAOYSA-N
LogP:	1.10430

Publication Number	Title	Priority Date
CN-113354651-A	Pyrazolo [1,5-a ] quinazoline derivative and application thereof in preparation of medicines	20200730
WO-2021083060-A1	Five-membered heterocyclic oxocarboxylic acid compound and medical use thereof	20191028
WO-2021072198-A1	Oral complement factor d inhibitors	20191009
WO-2020198478-A1	Serotonin 5-ht2b inhibitory compounds	20190328
KR-20190110740-A	Novel aryl or heteroaryl triazolone derivatives or its salt and pharmaceutical compositions comprising the same	20180321

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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:	342
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.1172382
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	261.1172382
Rotatable Bond Count:	3
Topological Polar Surface Area:	71.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0