2-Chloro-4-cyanophenylboronic Acid - CAS 677743-50-9

Catalog:	BB033394
Product Name:	2-Chloro-4-cyanophenylboronic Acid
CAS:	677743-50-9
Synonyms:	(2-chloro-4-cyanophenyl)boronic acid; (2-chloro-4-cyanophenyl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(2-chloro-4-cyanophenyl)boronic acid
Description:	2-Chloro-4-cyanophenylboronic Acid (CAS# 677743-50-9) is an intermediate used to prepare fused imidazole derivatives as TTK kinase inhibitors. It is also used in the synthesis of pyrimidothiophenes as HSP90 inhibitors.
Molecular Weight:	181.38
Molecular Formula:	C7H5ClNO2B
Canonical SMILES:	B(C1=C(C=C(C=C1)C#N)Cl)(O)O
InChI:	InChI=1S/C7H5BClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,11-12H
InChI Key:	MSCQYLAIRMCGGF-UHFFFAOYSA-N
LogP:	-0.10852

Publication Number	Title	Priority Date
WO-2021130638-A1	Diacylglycerol kinase modulating compounds	20191224
WO-2020186220-A1	Compounds as inhibitors of macrophage migration inhibitory factor	20190313
US-2020155538-A1	Quinoline derivatives	20181030
US-2020155563-A1	Compounds for inhibition of alpha 4 beta 7 integrin	20181030
US-2020165248-A1	Imidazopyridine derivatives	20181030

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Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.0101863
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	181.0101863
Rotatable Bond Count:	1
Topological Polar Surface Area:	64.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0