2-Ethoxypyrimidine-5-boronic Acid - CAS 1003043-55-7

Catalog:	BB000163
Product Name:	2-Ethoxypyrimidine-5-boronic Acid
CAS:	1003043-55-7
Synonyms:	(2-ethoxy-5-pyrimidinyl)boronic acid; (2-ethoxypyrimidin-5-yl)boronic acid

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Computed Properties

IUPAC Name:	(2-ethoxypyrimidin-5-yl)boronic acid
Description:	2-Ethoxypyrimidine-5-boronic Acid (CAS# 1003043-55-7) is a useful research chemical.
Molecular Weight:	167.96
Molecular Formula:	C6H9N2O3B
Canonical SMILES:	B(C1=CN=C(N=C1)OCC)(O)O
InChI:	InChI=1S/C6H9BN2O3/c1-2-12-6-8-3-5(4-9-6)7(10)11/h3-4,10-11H,2H2,1H3
InChI Key:	VTPBKJXRYUDPAJ-UHFFFAOYSA-N
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD07375134
LogP:	-1.44490

Publication Number	Title	Priority Date
WO-2020168143-A1	Substituted bicyclic compounds as farnesoid x receptor modulators	20190215
US-2021261535-A1	Substituted bicyclic compounds as farnesoid x receptor modulators	20190215
WO-2020121261-A1	3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same	20181214
US-2020223827-A1	3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same	20181214
CN-113330001-A	3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same	20181214

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Related Functional Groups

Boronic Acids and Esters

[364044-44-0]
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[1245906-70-0]
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[850623-36-8]
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[1450835-21-8]
(6-Chlorobenzo[b]thiophen-2-yl)boronic acid
[1029439-85-7]
2,3-Difluoro-4-hydroxyphenylboronic Acid Pinacol Ester
[1171897-39-4]
5-(Boc-amino)pyridine-3-boronic Acid Pinacol Ester

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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:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.0706223
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	168.0706223
Rotatable Bond Count:	3
Topological Polar Surface Area:	75.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0