(M-Acrylamidophenyl)boronic acid

C₉H₁₀BNO₃CAS 99349-68-5190.99 g/mol

Open in Covalent MOL file

Alkene Amide Boronic acid

Properties

Molecular formula: C₉H₁₀BNO₃
Molar mass: 190.99 g/mol
Exact mass: 191.0754 Da
logP: -0.51Crippen estimate
Polar surface area: 69.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled92.9% of notifiers
H302 Harmful if swallowed95.2% of notifiers
H312 Harmful in contact with skin92.9% of notifiers
H332 Harmful if inhaled92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

99349-68-5

SMILES

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

InChIKey

ULVXDHIJOKEBMW-UHFFFAOYSA-N

InChI

InChI=1S/C9H10BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-6,13-14H,1H2,(H,11,12)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.98 (t, J = 1.6 Hz, 1H), 7.58 (m, J = 7.7, 1.6 Hz, 1H), 7.58 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.34 (t, J = 7.7 Hz, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 2.00 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 137.5, 130.3, 129.8, 128.6, 128.3, 128.0, 126.6, 123.3.

[M + H]+

[M + H]+ Calcd for C9H11BNO3 192.0826

[M + Na]+

[M + Na]+ Calcd for C9H10BNNaO3 214.0646

[M − H]−

[M − H]− Calcd for C9H9BNO3 190.0681

Elemental analysis

Anal. Calcd for C9H10BNO3: C, 56.60; H, 5.28; N, 7.33.

Weigh it out

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

Names and synonyms

1 name

3-Acrylamidophenylboronic acid

Work with (M-Acrylamidophenyl)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

3-Acetamidophenylboronic acid78887-39-559 % similar 3-Methacrylamidophenylboronic acid48150-45-456 % similar (3-Boc-aminophenyl)boronic acid380430-68-251 % similar 3-(Methylsulfonylamino)phenylboronic acid148355-75-344 % similar (3-Vinylphenyl)boronic acid15016-43-044 % similar 1,3-Benzenediboronic acid4612-28-643 % similar 3-(Methylcarbamoyl)benzeneboronic acid832695-88-242 % similar 3-Carboxyphenylboronic acid25487-66-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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