chempirical

Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C9H8ClN3O2CAS 187725-00-4225.63 g/mol

Open in Covalent MOL file
OONHNNCl
Aryl halideEster

Properties

Molecular formula
C9H8ClN3O2
Molar mass
225.63 g/mol
Exact mass
225.0305 Da
logP
1.79Crippen estimate
Polar surface area
67.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
187725-00-4
SMILES
CCOC(=O)C1=CC2=C(N1)N=CN=C2Cl
InChIKey
BMVGJDTURCUCNP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)

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Names and synonyms

1 names
  • 1H-Pyrrolo[2,3-D]pyrimidine-6-carboxylic acid, 4-chloro-, ethyl ester

Work with Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

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

4-Chloro-7H-pyrrolo[2,3-D]pyrimidine-6-carboxylic acid1016241-80-758 % similar 4-Bromoindole-2-carboxylic acid ethyl ester103858-52-248 % similar Ethyl 5-chloro-1H-indole-2-carboxylate4792-67-047 % similar Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate139911-30-145 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-845 % similar 3,5-(Diethoxycarbonyl)-1H-pyrazole37687-24-445 % similar 6-Bromo-4-chloro-7H-pyrrolo[2,3-D]pyrimidine784150-41-044 % similar Ethyl 5-amino-1H-pyrazole-3-carboxylate105434-90-043 % similar

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

Same formula

Ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate1150566-27-0 Ethyl 5-chloropyrazolo(1,5-a)pyrimidine-3-carboxylate1224944-77-7 Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate144927-57-1 4-Chloro-1,3-dimethylpyrazolo[3,4-B]pyridine-5-carboxylic acid175201-94-2 Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate64067-99-8

Elsewhere

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