Ethyl 2-(methylthio)pyrimidine-5-carboxylate

C₈H₁₀N₂O₂SCAS 73781-88-1198.24 g/mol

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Ester Sulfide

Properties

Molecular formula: C₈H₁₀N₂O₂S
Molar mass: 198.24 g/mol
Exact mass: 198.0463 Da
logP: 1.38Crippen estimate
Polar surface area: 52.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

73781-88-1

SMILES

CCOC(=O)C1=CN=C(N=C1)SC

InChIKey

LVNRRUKCFUSBDL-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3

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Names and synonyms

1 names

2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester

Work with Ethyl 2-(methylthio)pyrimidine-5-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

2-Chloro-pyrimidine-5-carboxylic acid ethyl ester89793-12-464 % similar Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-562 % similar Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate53554-29-360 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-060 % similar 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate1762-46-558 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-957 % similar 2,5-Pyridinedicarboxylic acid diethyl ester5552-44-356 % similar Ethyl 6-methylnicotinate21684-59-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid55749-30-9

Elsewhere

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