Pirinixic acid

C₁₄H₁₄ClN₃O₂SCAS 50892-23-4323.80 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers
H350 May cause cancer100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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-Benzimidazolylthio)-acetic acid3042-00-044 % similar 2-(2,3-Dimethylphenyl)acetic acid30981-98-738 % similar 2,3-Xylyloxyacetic 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)sulfanyl)acetic acid3405-88-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dabsyl chloride56512-49-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook