4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester

C₈H₉ClN₂O₂SCAS 5909-24-0232.68 g/mol

Open in Covalent MOL file

Aryl halide Ester Sulfide

Properties

Molecular formula: C₈H₉ClN₂O₂S
Molar mass: 232.68 g/mol
Exact mass: 232.0073 Da
Melting point: 59–61 °C
Boiling point: 143 °C (at 0.8 Torr)
logP: 2.03Crippen estimate
Polar surface area: 52.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation98.3% of notifiers
H317 May cause an allergic skin reaction18.3% of notifiers
H318 Causes serious eye damage11.7% of notifiers
H319 Causes serious eye irritation86.7% of notifiers
H335 May cause respiratory irritation95% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5909-24-0

SMILES

CCOC(=O)c1cnc(SC)nc1Cl

InChIKey

SNNHLSHDDGJVDM-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

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Names and synonyms

13 names · show all

Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester
4-Chloro-5-carbethoxy-2-methylthiopyrimidine
4-Chloro-2-methanethiopyrimidine-5-carboxylic acid ethyl ester
4-Chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine
NSC 123534
4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl ester
2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine
Ethyl 4-chloro-2-methylsulfanyl-5-pyrimidinecarboxylate
4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl ester
4-Chloro-2-methylthio-5-carbethoxypyrimidine
4-Chloro-2-(methylthio)pyrimidin-5-carboxylic acid ethyl ester

Work with 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl 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

Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-574 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-869 % similar Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate53554-29-369 % similar Ethyl 4-chloro-2-methylpyrimidine-5-carboxylate2134-36-366 % similar Ethyl 4-chloro-6-methyl-2-(methylthio)pyrimidine-5-carboxylate583878-42-662 % similar Ethyl 2-(methylthio)pyrimidine-5-carboxylate73781-88-160 % similar Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate720-01-460 % similar Ethyl chloronicotinate1452-94-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

IDRA 2122503-72-6

Elsewhere

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