4-(Methylcarbamoyl)benzeneboronic acid

C₈H₁₀BNO₃CAS 121177-82-0178.98 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: -1.27Crippen 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 irritation87.5% of notifiers

Aggregated from 8 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

121177-82-0

SMILES

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

InChIKey

UWKSYZHFTGONHY-UHFFFAOYSA-N

InChI

InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)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

4-(N-Methylaminocarbonyl)phenylboronic acid

Work with 4-(Methylcarbamoyl)benzeneboronic 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

4-Acetylphenylboronic acid149104-90-555 % similar 4-Amino-N-methylbenzamide6274-22-255 % similar 4-Fluoro-N-methylbenzamide701-49-555 % similar 4-Carbamoylphenylboronic acid123088-59-552 % similar 4-Carboxyphenylboronic acid14047-29-152 % similar 4-(Pyridin-2-yl)aminocarbonylphenylboronic acid850568-25-151 % similar (4-Chlorocarbonylphenyl)boronic anhydride332154-57-150 % similar 4-(N,N-Dimethylaminocarbonyl)phenylboronic acid405520-68-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Acetamidophenylboronic acid101251-09-6 2-Acetamidophenylboronic acid169760-16-1 3-Acetamidophenylboronic acid78887-39-5 3-(Methylcarbamoyl)benzeneboronic acid832695-88-2

Elsewhere

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