2-Chloro-3-thiopheneboronic Acid - CAS 177734-82-6

Catalog:	BB013325
Product Name:	2-Chloro-3-thiopheneboronic Acid
CAS:	177734-82-6
Synonyms:	(2-chloro-3-thiophenyl)boronic acid; (2-chlorothiophen-3-yl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(2-chlorothiophen-3-yl)boronic acid
Description:	2-Chlorothiophene-3-boronic acid acts as a reagent in the preparation of piperazinone derivatives that functions as potent HCV NS4B inhibitors.
Molecular Weight:	162.40
Molecular Formula:	C4H4ClO2SB
Canonical SMILES:	B(C1=C(SC=C1)Cl)(O)O
InChI:	InChI=1S/C4H4BClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2,7-8H
InChI Key:	JWVLMZZYJOJCTI-UHFFFAOYSA-N
Boiling Point:	322.7 °C at 760 mmHg
Density:	1.5 g/cm³
Appearance:	Solid
MDL:	MFCD05662391
LogP:	0.08130

Publication Number	Title	Priority Date
AU-2017336523-A1	Calpain modulators and therapeutic uses thereof	20160928
EP-3523294-A1	Calpain modulators and therapeutic uses thereof	20160928
US-2020123114-A1	Calpain modulators and therapeutic uses thereof	20160928
WO-2018064119-A1	Calpain modulators and therapeutic uses thereof	20160928
US-10934261-B2	Calpain modulators and therapeutic uses thereof	20160928

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.9713584
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	161.9713584
Rotatable Bond Count:	1
Topological Polar Surface Area:	68.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0