1-(Phenylsulfonyl)-1H-indole-3-boronic Acid

Product Information

Molecular Formula:
C14H12NO4SB
Molecular Weight:
301.13
Description
1-(Phenylsulfonyl)-3-indolylboronic acid can be used for chemoselective cross-coupling to form carbon-carbon bonds.
Synonyms
[1-(benzenesulfonyl)-3-indolyl]boronic acid; [1-(benzenesulfonyl)indol-3-yl]boronic acid
IUPAC Name
[1-(benzenesulfonyl)indol-3-yl]boronic acid
Canonical SMILES
B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChI Key
YKTZLHLBQGCFQX-UHFFFAOYSA-N
Boiling Point
581.384 °C at 760 mmHg
Melting Point
144 °C (dec.) (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.35 g/cm3
Appearance
Color beige powder
Storage
2-8 °C
LogP
1.63890

Safety Information

Precautionary Statement
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
301.0580092 g/mol
Monoisotopic Mass
301.0580092 g/mol
Topological Polar Surface Area
87.9Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
458
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-112939989-A 7- (3, 4-dimethoxy-5-selenomethylphenyl) -pyrrolo [2,3-d ] pyrimidine and application thereof 2021-03-03
CN-112939989-B 7- (3, 4-dimethoxy-5-selenomethylphenyl) -pyrrolo [2,3-d ] pyrimidine and application thereof 2021-03-03
WO-2022033612-A1 7-(3,4-dimethoxy-5-selenomethylphenyl)-pyrrolo[2,3-d]pyrimidine and use thereof 2021-03-03
CN-113354651-A Pyrazolo [1,5-a ] quinazoline derivative and application thereof in preparation of medicines 2020-07-30
WO-2019058132-A1 HETEROCYCLYL SUBSTITUTED PYRROLOPYRIDINES AS INHIBITORS OF KINASE CDK12 2017-09-22
EP-3684776-A1 Heterocyclyl substituted pyrrolopyridines that are inhibitors of the cdk12 kinase 2017-09-22
US-2020247824-A1 Heterocyclyl substituted pyrrolopyridines that are inhibitors of the cdk12 kinase 2017-09-22
AU-2017295863-A1 Inhibitors of cyclin-dependent kinase 7 (CDK7) 2016-07-13
BR-112019000716-A2 cyclin dependent kinase inhibitors (cdk7) 2016-07-13
EP-3484871-A1 Inhibitors of cyclin-dependent kinase 7 (cdk7) 2016-07-13
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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