8-Bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione

C₆H₅BrN₄O₂CAS 93703-24-3245.04 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆H₅BrN₄O₂
Molar mass: 245.04 g/mol
Exact mass: 243.9596 Da
logP: -0.29Crippen estimate
Polar surface area: 83.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% 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+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

93703-24-3

SMILES

CN1C2=C(C(=O)NC1=O)NC(=N2)Br

InChIKey

QTEQVEJOXGBDGI-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)

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Names and synonyms

1 names

8-Bromo-3-methyl-xanthine

Work with 8-Bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione

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

5,6-Diamino-1-methyluracil6972-82-339 % similar Pamabrom606-04-233 % similar

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

Elsewhere

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