4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester

C₂₁H₃₃BN₂O₄CAS 470478-90-1388.32 g/mol

Open in Covalent MOL file

Boronic ester Carbamate Tertiary amine

Properties

Molecular formula: C₂₁H₃₃BN₂O₄
Molar mass: 388.32 g/mol
Exact mass: 388.2533 Da
logP: 3.04Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H302 Harmful if swallowed50% of notifiers
H311 Toxic in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H331 Toxic if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

470478-90-1

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C

InChIKey

ZMAVVXGWEHZLDW-UHFFFAOYSA-N

InChI

InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3

Weigh it out

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

Work with 4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester

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-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester496786-98-272 % similar 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester170911-92-964 % similar tert-Butyl 4-(4-bromophenyl)piperazine-1-carboxylate352437-09-364 % similar 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid162046-66-460 % similar 1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine747413-21-459 % similar 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine568577-88-857 % similar tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate571188-59-555 % similar tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate877399-74-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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