chempirical

1-Boc-7-azaindole-3-boronic acid pinacol ester

C18H25BN2O4CAS 942070-47-5344.22 g/mol

Open in Covalent MOL file
BOONNOO
Boronic ester

Properties

Molecular formula
C18H25BN2O4
Molar mass
344.22 g/mol
Exact mass
344.1907 Da
logP
3.12Crippen estimate
Polar surface area
62.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
942070-47-5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)C(=O)OC(C)(C)C
InChIKey
FWSVXYOMGFESAP-UHFFFAOYSA-N
InChI
InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3

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Names and synonyms

1 names
  • 1-Boc-7-azaindole-3-boronic acid, pinacol ester

Work with 1-Boc-7-azaindole-3-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-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine886547-94-053 % similar 1,1-Dimethylethyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate1072944-99-050 % similar 1-Boc-pyrazole-4-boronic acid pinacol ester552846-17-047 % similar 2-Methylpyridine-3-boronic acid pinacol ester1012084-56-843 % similar 2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine452972-12-243 % similar 2-Chloro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine452972-11-142 % similar 2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine452972-14-442 % similar tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate159624-15-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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