1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine

C₁₇H₂₇BN₂O₂CAS 747413-21-4302.23 g/mol

Open in Covalent MOL file

Boronic ester Tertiary amine

Properties

Molecular formula: C₁₇H₂₇BN₂O₂
Molar mass: 302.23 g/mol
Exact mass: 302.2166 Da
logP: 1.74Crippen estimate
Polar surface area: 24.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H318 Causes serious eye damage16.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

747413-21-4

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C

InChIKey

RDFJBDMCBVSCFI-UHFFFAOYSA-N

InChI

InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3

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Names and synonyms

1 names

1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

Work with 1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine

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-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine568577-88-870 % similar N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline171364-78-661 % similar 4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester470478-90-159 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-156 % similar 4-(4-Methylpiperazin-1-yl)phenylboronic acid229009-40-955 % similar Diphenyl-(4-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-phenyl)-amine267221-88-554 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-851 % similar Bis(biphenyl-4-yl)[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]amine952431-30-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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