1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester

C₁₂H₂₂BNO₂CAS 454482-11-2223.12 g/mol

Open in Covalent MOL file

Alkene Boronic ester Tertiary amine

Properties

Molecular formula: C₁₂H₂₂BNO₂
Molar mass: 223.12 g/mol
Exact mass: 223.1744 Da
logP: 1.88Crippen estimate
Polar surface area: 21.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation100% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

454482-11-2

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C

InChIKey

SQMVRFXDBRYXFQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h6H,7-9H2,1-5H3

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Names and synonyms

1 names

1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid, pinacol ester

Work with 1-Methyl-1,2,3,6-tetrahydropyridine-4-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

1-Benzyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester1048976-83-555 % similar N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester286961-14-655 % similar 2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane141091-37-451 % similar 3,6-Dihydro-2H-pyran-4-boronic acid pinacol ester287944-16-550 % similar Phenylmethyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinecarboxylate286961-15-747 % similar 2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane1227068-84-946 % similar 8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dioxaspiro(4.5)dec-7-ene680596-79-645 % similar tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxylate212127-83-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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