6-(Pyrrolidin-1-yl)pyridine-3-boronic acid, pinacol ester

C₁₅H₂₃BN₂O₂CAS 933986-97-1274.17 g/mol

Open in Covalent MOL file

Boronic ester Tertiary amine

Properties

Molecular formula: C₁₅H₂₃BN₂O₂
Molar mass: 274.17 g/mol
Exact mass: 274.1853 Da
logP: 1.98Crippen estimate
Polar surface area: 34.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed12.5% of notifiers
H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% 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, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

933986-97-1

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCCC3

InChIKey

HGBBKKWVSQBIMM-UHFFFAOYSA-N

InChI

InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-8-13(17-11-12)18-9-5-6-10-18/h7-8,11H,5-6,9-10H2,1-4H3

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Work with 6-(Pyrrolidin-1-yl)pyridine-3-boronic 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)-2-pyridinyl)morpholine485799-04-079 % similar 4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester496786-98-263 % similar 2-Fluoro-5-(4 4 5 5-tetramethyl-(1 3 2)&444120-95-058 % similar 2-Picoline-5-boronic acid pinacolate610768-32-656 % similar 2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine214360-62-055 % similar 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine444120-94-955 % similar 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine445264-61-954 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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