Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate

C₁₆H₂₁BO₆CAS 944392-68-1320.15 g/mol

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Boronic ester Ester

Properties

Molecular formula: C₁₆H₂₁BO₆
Molar mass: 320.15 g/mol
Exact mass: 320.1431 Da
logP: 1.56Crippen estimate
Polar surface area: 71.1 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 3

Hazards

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

944392-68-1

SMILES

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

InChIKey

IGSNWXAGFXHYOG-UHFFFAOYSA-N

InChI

InChI=1S/C16H21BO6/c1-15(2)16(3,4)23-17(22-15)12-8-10(13(18)20-5)7-11(9-12)14(19)21-6/h7-9H,1-6H3

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Names and synonyms

1 names

3,5-Bis(methoxycarbonyl)phenylboronic acid pinacol ester

Work with Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate

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

3-Methoxycarbonylphenylboronic acid pinacol ester480425-35-274 % similar Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-072 % similar Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate957065-99-560 % similar 4-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester473596-87-158 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-458 % similar 3,5-Bis(methoxycarbonyl)phenylboronic acid177735-55-657 % similar 1,3,5-Phenyltriboronic acid, pinacol ester365564-05-253 % similar Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate653589-95-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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