chempirical

Pirinixic acid

C14H14ClN3O2SCAS 50892-23-4323.80 g/mol

Open in Covalent MOL file
NClNSOOHNH
Aryl halideCarboxylic acidSulfide

Properties

Molecular formula
C14H14ClN3O2S
Molar mass
323.80 g/mol
Exact mass
323.0495 Da
Melting point
151–153 °C
logP
3.09Crippen estimate
Polar surface area
78.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Identifiers

CAS number
50892-23-4
SMILES
Cc1cccc(N=c2cc(Cl)nc(SCC(=O)O)[nH]2)c1C
InChIKey
SZRPDCCEHVWOJX-UHFFFAOYSA-N
InChI
InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

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

Names and synonyms

8 names
  • Acetic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
  • Acetic acid, [[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
  • 2-[[4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]acetic acid
  • Wy 14643
  • [4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid
  • Pirnixic acid
  • NSC 310038
  • 2-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid

Work with Pirinixic 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

2-(2,3-Dimethylphenoxy)acetic acid2935-63-936 % similar 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid55749-30-936 % similar 2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-034 % similar 2-[(2,5-Dichlorophenyl)thio]acetic acid6274-27-734 % similar 2-[(8-Chloro-1-naphthalenyl)thio]acetic acid129-94-233 % similar 2-[(4-Chlorophenyl)thio]acetic acid3405-88-732 % similar 2-(2,6-Dimethylphenoxy)acetic acid13335-71-232 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-431 % similar

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

Same formula

Dabsyl chloride56512-49-3

Elsewhere

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