4-[(Cyanomethyl)carbamoyl]phenylboronic Acid - CAS 1056636-11-3

Catalog:	BB001689
Product Name:	4-[(Cyanomethyl)carbamoyl]phenylboronic Acid
CAS:	1056636-11-3
Synonyms:	[4-[(cyanomethylamino)-oxomethyl]phenyl]boronic acid; [4-(cyanomethylcarbamoyl)phenyl]boronic acid

Technical Data

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Patents

Computed Properties

IUPAC Name:	[4-(cyanomethylcarbamoyl)phenyl]boronic acid
Description:	4-[(Cyanomethyl)carbamoyl]phenylboronic Acid (CAS# 1056636-11-3) is a useful research chemical compound.
Molecular Weight:	203.99
Molecular Formula:	C9H9N2O3B
Canonical SMILES:	B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
InChI:	InChI=1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13)
InChI Key:	XHRYRSBKDZTAEB-UHFFFAOYSA-N
LogP:	-0.98932

Publication Number	Title	Priority Date
AU-2015274554-A1	N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts	20140612
AU-2015274554-B2	N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts	20140612
AU-2015274554-B9	N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts	20140612
EA-032639-B1	HYDROCHLORIDE SALTS N- (CYANOMETHYL) -4- (2- (4-MORFOLINOPHENYLAMINO) Pyrimidin-4-IL) BENZMIDE	20140612
EP-3154950-A1	N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts	20140612

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Related Functional Groups

Boronic Acids and Esters

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2,4-Diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
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2-Ethoxycarbonylphenylboronic Acid
[10365-98-7]
3-Methoxybenzeneboronic Acid
[1245906-70-0]
Potassium (2-Chloro-5-pyrimidinyl)trifluoroborate
[2246646-61-5]
2-(3-((4-Bromo-2-chlorophenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
[2246736-67-2]
2-(3-((4-Bromo-2-fluorophenoxy)methyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	266
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.0706223
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	204.0706223
Rotatable Bond Count:	3
Topological Polar Surface Area:	93.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0