chempirical

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

Identifiers

CAS number
123343-16-8
SMILES
COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1.[Na+]
InChIKey
UALFPVHPUAEMKU-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);

Weigh it out

Type any one amount. The others follow from the molar mass.

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 Bispyribac125401-75-436 % similar 2-Chloro-4,6-dimethoxypyrimidine13223-25-134 % similar 2-Chloro-6-methoxyisonicotinoyl chloride116853-97-532 % similar Sodium m-fluorobenzoate499-57-031 % similar Sodium nicotinate54-86-431 % similar Pyribenzoxim168088-61-731 % similar Disodium bicinchoninate979-88-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook