3-(Aminocarbonyl)phenylboronic Acid - CAS 351422-73-6

Name: 3-(Aminocarbonyl)phenylboronic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB022499
Product Name:	3-(Aminocarbonyl)phenylboronic Acid
CAS:	351422-73-6
Synonyms:	(3-carbamoylphenyl)boronic acid; (3-carbamoylphenyl)boronic acid

Technical Data

IUPAC Name:	(3-carbamoylphenyl)boronic acid
Description:	Reactant involved in the synthesis of a variety of inhibitors including: Orally active phosphodiesterase 10A inhibitors; Pyrimidine derivatives as TpI2 kinase inhibitors; Peptidomimetic inhibitors of STAT3 protein. Reactant involved in: Oxidative cross-coupling with mercaptoacetylenes; Trifluoromethylation via a Collidine trifluoromethylating agent; Suzuki cross-coupling reactions.
Molecular Weight:	164.95
Molecular Formula:	C7H8NO3B
Canonical SMILES:	B(C1=CC(=CC=C1)C(=O)N)(O)O
InChI:	InChI=1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChI Key:	WDGWHKRJEBENCE-UHFFFAOYSA-N
Boiling Point:	408.1 °C at 760 mmHg
Melting Point:	221-226 °C
Flash Point:	Not applicable
Density:	1.32 g/cm³
Storage:	2-8 °C
MDL:	MFCD03411948
LogP:	-0.83440

GHS Hazard Statement:	H302 (93.88%): 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

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Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.0597233
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	165.0597233
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0