5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

C6H5ClN2O2SCAS 61727-33-1204.63 g/mol

Open in Covalent MOL file
SNNOOHCl
Aryl halideCarboxylic acidSulfide

Properties

Molecular formula
C6H5ClN2O2S
Molar mass
204.63 g/mol
Exact mass
203.9760 Da
logP
1.55Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
61727-33-1
SMILES
CSC1=NC=C(C(=N1)C(=O)O)Cl
InChIKey
SEPCYCDQJZTPHO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

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Names and synonyms

1 names
  • 5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid

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

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-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid50593-92-565 % similar 4,5-Dichloro-2-(methylsul...99469-85-953 % similar Clopyralid1702-17-646 % similar 3-Chloropyridine-2-carboxylic acid57266-69-046 % similar 3,5-Dichloro-2-pyridinecarboxylic acid81719-53-145 % similar 3-Chloro-2-pyrazine-carboxylic acid27398-39-643 % similar 2-Chloro-5-methylsulfanylbenzoic acid51546-12-442 % similar 2,5-Dichloroisonicotinic acid88912-26-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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