1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]ethan-1-one

C₁₃H₁₈BNO₃CAS 741709-59-1247.10 g/mol

Open in Covalent MOL file

Boronic ester Ketone

Properties

Molecular formula: C₁₃H₁₈BNO₃
Molar mass: 247.10 g/mol
Exact mass: 247.1380 Da
logP: 1.58Crippen estimate
Polar surface area: 48.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

741709-59-1

SMILES

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

InChIKey

ISRQZHALMLGEGD-UHFFFAOYSA-N

InChI

InChI=1S/C13H18BNO3/c1-9(16)11-7-6-10(8-15-11)14-17-12(2,3)13(4,5)18-14/h6-8H,1-5H3

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Names and synonyms

1 names

1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)ethanone

Work with 1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]ethan-1-one

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

Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate957065-99-567 % similar 2-Fluoro-5-(4 4 5 5-tetramethyl-(1 3 2)&444120-95-056 % similar 2-Picoline-5-boronic acid pinacolate610768-32-655 % similar 2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine214360-62-054 % similar 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine444120-94-954 % similar 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine445264-61-952 % similar tert-Butyl N-(5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate910462-31-651 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide179117-44-3 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide188665-74-9 N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480424-94-0 N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480425-36-3 N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide480425-37-4

Elsewhere

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