5-Bromo-7H-pyrrolo[2,3-D]pyrimidine

C₆H₄BrN₃CAS 175791-49-8198.02 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₆H₄BrN₃
Molar mass: 198.02 g/mol
Exact mass: 196.9589 Da
logP: 1.72Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175791-49-8

SMILES

C1=C(C2=CN=CN=C2N1)Br

InChIKey

CMXNUWNEWCACQH-UHFFFAOYSA-N

InChI

InChI=1S/C6H4BrN3/c7-5-2-9-6-4(5)1-8-3-10-6/h1-3H,(H,8,9,10)

Weigh it out

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

Work with 5-Bromo-7H-pyrrolo[2,3-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-7-azaindole74420-15-852 % similar 5-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine22276-95-544 % similar 5-Bromo-quinazoline958452-00-144 % similar 3-Bromo-1H-pyrrolo[2,3-C]pyridine67058-76-843 % similar 3,4-Dibromo-7-azaindole1000340-33-940 % similar Purine120-73-039 % similar 5-Bromo-4(3H)-pyrimidinone19808-30-139 % similar 5-Bromo-4-chloropyrimidine56181-39-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-1H-pyrazolo[3,4-C]pyridine1032943-43-3 7-Bromo-(1,2,4)triazolo(1,5-a)pyridine1053655-66-5 6-Bromo-[1,2,4]triazolo[4,3-a]pyridine108281-79-4 6-Bromo-1H-pyrazolo[4,3-b]pyridine1150617-54-1 6-Bromoimidazo[1,2-B]pyridazine1159977-65-7 6-Bromo-1H-pyrazolo[4,3-c]pyridine1206973-12-7 5-Bromo-(1,2,4)triazolo(1,5-a)pyridine143329-58-2 3-Bromoimidazo(1,2-b)pyridazine18087-73-5

Elsewhere

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