3-Bromo-4-chloro-1H-pyrazolo[3,4-D]pyrimidine

C₅H₂BrClN₄CAS 90914-41-3233.45 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₅H₂BrClN₄
Molar mass: 233.45 g/mol
Exact mass: 231.9151 Da
logP: 1.77Crippen estimate
Polar surface area: 54.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

90914-41-3

SMILES

C1=NC2=NNC(=C2C(=N1)Cl)Br

InChIKey

MDFHFCAMBZNSLV-UHFFFAOYSA-N

InChI

InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)

Weigh it out

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

Work with 3-Bromo-4-chloro-1H-pyrazolo[3,4-D]pyrimidine

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-Bromo-1H-pyrazolo[3,4-D]pyrimidine1251033-27-844 % similar 5-Bromo-4-chlorothieno[2,3-D]pyrimidine814918-95-144 % similar 5-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine22276-95-542 % similar 5-Bromo-4,6-dichloropyrimidine68797-61-542 % similar 4,6-Dichloro-5-methylpyrimidine4316-97-638 % similar 4,5-Dichloro-7H-pyrrolo[2,3-D]pyrimidine115093-90-837 % similar 3-Bromo-1H-pyrazolo(3,4-b)pyridine68618-36-037 % similar 4,5,6-Trichloropyrimidine1780-27-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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