Pyrithiobac sodium

C13H10ClN2NaO4SCAS 123343-16-8348.73 g/mol

Open in Covalent MOL file
OONSClO−ONNa+
Aryl halideCarboxylic acidEtherSulfide

Properties

Molecular formula
C13H10ClN2NaO4S
Molar mass
348.73 g/mol
Exact mass
347.9947 Da
Melting point
248 °C
logP
2.62Crippen estimate
Polar surface area
81.5 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
123343-16-8
SMILES
COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

8 names
  • Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-, sodium salt (1:1)
  • Benzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-, sodium salt
  • KIH 2031
  • DPX-PE 350
  • Pyrithiobac sodium salt
  • Staple
  • Staple 85SP
  • Staple LX

Work with Pyrithiobac sodium

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

Bispyribac-sodium125401-92-557 % similar 2-[(4,6-Dimethoxy-2-pyrimidinyl)thio]benzoic acid110284-79-249 % similar Bispyribac125401-75-436 % similar 4,6-Dimethoxy-2-methylthiopyrimidine90905-46-735 % similar 2-Chloro-4,6-dimethoxypyrimidine13223-25-134 % similar 3-Chloro-2-methoxypyridine13472-84-933 % similar Methyl 2,6-dichlorobenzoate14920-87-733 % similar 2-Chloro-6-methoxyisonicotinoyl chloride116853-97-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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