3-(Methylcarbamoyl)benzeneboronic acid

C₈H₁₀BNO₃CAS 832695-88-2178.98 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

Danger

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

832695-88-2

SMILES

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

InChIKey

FYFFPNFUVMBPRZ-UHFFFAOYSA-N

InChI

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

3-(N-Methylaminocarbonyl)phenylboronic acid

Work with 3-(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

3-(Cyclopropylaminocarbonyl)phenylboronic acid850567-23-664 % similar 3-Acetylphenylboronic acid204841-19-061 % similar 3-(N-Benzylaminocarbonyl)phenylboronic acid625470-96-461 % similar 3-Carboxyphenylboronic acid25487-66-558 % similar 3-(Dimethylcarbamoyl)phenylboronic acid373384-14-656 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-456 % similar 3-Amino-N-methylbenzamide25900-61-254 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-052 % 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-Acetamidophenylboronic acid78887-39-5

Elsewhere

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