2-Aminopyrimidine-5-boronic acid pinacol ester

C₁₀H₁₆BN₃O₂CAS 402960-38-7221.07 g/mol

Open in Covalent MOL file

Boronic ester Primary amine

Properties

Molecular formula: C₁₀H₁₆BN₃O₂
Molar mass: 221.07 g/mol
Exact mass: 221.1336 Da
logP: 0.36Crippen estimate
Polar surface area: 70.3 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation66.7% 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

402960-38-7

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N

InChIKey

BPQVMIDUTRJYSC-UHFFFAOYSA-N

InChI

InChI=1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3,(H2,12,13,14)

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

Names and synonyms

1 names

2-Aminopyrimidine-5-boronic acid, pinacol ester

Work with 2-Aminopyrimidine-5-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

2-Chloropyrimidine-5-boronic acid pinacol ester1003845-08-665 % similar Pyrimidine-5-boronic acid pinacol ester321724-19-058 % similar 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine944401-75-657 % similar 2-Fluoro-5-(4 4 5 5-tetramethyl-(1 3 2)&444120-95-056 % similar 2-Picoline-5-boronic acid pinacolate610768-32-654 % similar 2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine214360-62-053 % similar 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine444120-94-953 % similar 2-Amino-3-(trifluoromethyl)pyridine-5-boronic acid pinacol ester947249-01-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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