Boronic acid, [2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate

C12H23BN2O5CAS 306935-93-3286.13 g/mol

Open in Covalent MOL file
ONBOHOHONH2O
Boronic acidEther

Properties

Molecular formula
C12H23BN2O5
Molar mass
286.13 g/mol
Exact mass
286.1700 Da
logP
-0.31Crippen estimate
Polar surface area
116.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
306935-93-3
SMILES
CC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1.O
InChIKey
WNNMPLYQLSDLPS-UHFFFAOYSA-N
InChI
InChI=1S/C12H21BN2O4.H2O/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6;/h7,16-17H,1-6H3;1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Boronic acid, [2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate

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

(2,4-Dimethoxypyrimidin-5-yl)boronic acid89641-18-951 % similar 2,4-Bis(benzyloxy)pyrimidine-5-boronic acid70523-24-941 % similar 2-Methoxypyrimidine-5-boronic acid628692-15-933 % similar (5-Chloro-2-methoxypyridin-3-yl)boronic acid943153-22-831 % similar (2-[(tert-Butoxycarbonyl)amino]pyridin-3-yl)boronic acid863753-35-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook