4-(Diethylcarbamoyl)phenylboronic Acid

C₁₁H₁₆BNO₃CAS 389621-80-1221.06 g/mol

Open in Covalent MOL file

Amide Boronic acid

Properties

Molecular formula: C₁₁H₁₆BNO₃
Molar mass: 221.06 g/mol
Exact mass: 221.1223 Da
logP: -0.15Crippen estimate
Polar surface area: 60.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from the 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

389621-80-1

SMILES

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

InChIKey

ZCGVBHIMRVYWOH-UHFFFAOYSA-N

InChI

InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3

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Names and synonyms

1 names

4-(N,N-Diethylaminocarbonyl)phenylboronic acid

Work with 4-(Diethylcarbamoyl)phenylboronic 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-(Pyrrolidine-1-carbonyl)phenyl)boronic acid389621-81-269 % similar B-[4-(1-Piperidinylcarbonyl)phenyl]boronic acid389621-83-467 % similar (4-(Morpholine-4-carbonyl)phenyl)boronic acid389621-84-565 % similar 4-(N,N-Dimethylaminocarbonyl)phenylboronic acid405520-68-563 % similar N,N-Diethylbenzamide1696-17-959 % similar 4-(Ethoxycarbonyl)phenylboronic acid4334-88-754 % similar 4-Acetylphenylboronic acid149104-90-550 % similar 4-(Methoxycarbonyl)phenylboronic acid99768-12-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ol1054483-78-1 2-(Pivalamido)phenylboronic Acid146140-95-6 3-(N,N-Diethylaminocarbonyl)phenylboronic acid237413-05-7 4-(Morpholinomethyl)phenylboronic acid279262-23-6

Elsewhere

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