chempirical

Pyridine-3-boronic acid 1,3-propanediol cyclic ester

C8H10BNO2CAS 131534-65-1162.98 g/mol

Open in Covalent MOL file
BOON
Boronic ester

Properties

Molecular formula
C8H10BNO2
Molar mass
162.98 g/mol
Exact mass
163.0805 Da
logP
0.21Crippen estimate
Polar surface area
31.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
131534-65-1
SMILES
B1(OCCCO1)C2=CN=CC=C2
InChIKey
ZUUZNOFTKGDLLN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BNO2/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1,3-4,7H,2,5-6H2

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Names and synonyms

1 names
  • 3-(1,3,2-Dioxaborinan-2-yl)pyridine

Work with Pyridine-3-boronic acid 1,3-propanediol cyclic 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

3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine845885-86-160 % similar Pyridin-3-ylboronic acid1692-25-752 % similar 3-(Diethylboryl)pyridine89878-14-847 % similar 3-Pyridinemethanol100-55-038 % similar 3-Pyridinepropanol2859-67-838 % similar 3-Hydroxypyridine109-00-238 % similar B-[4-(3-Pyridinyl)phenyl]boronic acid170230-28-137 % similar 3-Pyridineethanol6293-56-736 % similar

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

Elsewhere

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