3-Acetamidophenylboronic acid

C₈H₁₀BNO₃CAS 78887-39-5178.98 g/mol

Open in Covalent MOL file

Amide Boronic acid

Properties

Molecular formula: C₈H₁₀BNO₃
Molar mass: 178.98 g/mol
Exact mass: 179.0754 Da
logP: -0.68Crippen estimate
Polar surface area: 69.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

78887-39-5

SMILES

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

InChIKey

IBTSWKLSEOGJGJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

(3-Acetamidophenyl)boronic acid

Work with 3-Acetamidophenylboronic 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

3'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide480424-93-960 % similar (M-Acrylamidophenyl)boronic acid99349-68-559 % similar (3-Boc-aminophenyl)boronic acid380430-68-258 % similar 3-Acetylphenylboronic acid204841-19-051 % similar 3-(Methylsulfonylamino)phenylboronic acid148355-75-351 % similar 1,3-Benzenediboronic acid4612-28-647 % similar N-(2-Chloropyridin-4-yl)acetamide13602-82-945 % similar 3-Carboxyphenylboronic acid25487-66-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Acetamidophenylboronic acid101251-09-6 4-(Methylcarbamoyl)benzeneboronic acid121177-82-0 2-Acetamidophenylboronic acid169760-16-1 3-(Methylcarbamoyl)benzeneboronic acid832695-88-2

Elsewhere

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