2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C₁₂H₁₇BN₂O₄CAS 833486-94-5264.09 g/mol

Open in Covalent MOL file

Boronic ester Nitro Primary amine

Properties

Molecular formula: C₁₂H₁₇BN₂O₄
Molar mass: 264.09 g/mol
Exact mass: 264.1281 Da
logP: 1.48Crippen estimate
Polar surface area: 87.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

833486-94-5

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N)[N+](=O)[O-]

InChIKey

QOYJKGGBFKVKDP-UHFFFAOYSA-N

InChI

InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,14H2,1-4H3

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Names and synonyms

1 names

4-Amino-3-nitrophenylboronic acid, pinacol ester

Work with 2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

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-Nitrophenylboronic acid pinacol ester171364-83-360 % similar 4-Amino-3-nitrophenylboronic acid89466-07-958 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene68716-48-358 % similar 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine1083168-94-857 % similar 2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline819058-34-956 % similar 4-(1,1-Dimethylethyl)-2-nitrobenzenamine6310-19-655 % similar 2-Nitrobenzeneboronic acid pinacol ester190788-59-153 % similar 4-Methoxy-2-nitroaniline96-96-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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