5-Carboxythiophene-2-boronic acid

C₅H₅BO₄SCAS 465515-31-5171.96 g/mol

Open in Covalent MOL file

Boronic acid Carboxylic acid

Properties

Molecular formula: C₅H₅BO₄S
Molar mass: 171.96 g/mol
Exact mass: 172.0002 Da
logP: -0.87Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

465515-31-5

SMILES

B(C1=CC=C(S1)C(=O)O)(O)O

InChIKey

OQGIKNPOYTVNNF-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

5-Boronothiophene-2-carboxylic acid

Work with 5-Carboxythiophene-2-boronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Thiophenedicarboxylic acid4282-31-963 % similar 5-Acetyl-2-thiopheneboronic acid206551-43-161 % similar 2,5-Thiophenediylbisboronic acid26076-46-054 % similar 5-Methyl-2-thiophenecarboxylic acid1918-79-252 % similar 5-Chloro-2-thiophenecarboxylic acid24065-33-652 % similar 5-Fluorothiophene-2-carboxylic acid4377-58-652 % similar 5-Bromothiophene-2-carboxylic acid7311-63-952 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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