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50892-23-4 molecular structure
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2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid

ChemBase ID: 105360
Molecular Formular: C14H14ClN3O2S
Molecular Mass: 323.79786
Monoisotopic Mass: 323.04952538
SMILES and InChIs

SMILES:
Cc1c(C)c(Nc2nc(SCC(=O)O)nc(Cl)c2)ccc1
Canonical SMILES:
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C
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)
InChIKey:
SZRPDCCEHVWOJX-UHFFFAOYSA-N

Cite this record

CBID:105360 http://www.chembase.cn/molecule-105360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
IUPAC Traditional name
pirinixic acid
Synonyms
WY 14643 (Pirinixic Acid)
4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthioacetic acid
Pirinixic acid
WY-14643
WY-14643
4-CHLORO-6-(2,3-XYLIDINO)-2-PYRIMIDINYLTHIOACETIC ACID
CAS Number
50892-23-4
MDL Number
MFCD00191335
PubChem SID
162092402
24892928
PubChem CID
5694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2456353  H Acceptors
H Donor LogD (pH = 5.5) 2.0995314 
LogD (pH = 7.4) 0.95764315  Log P 4.1070065 
Molar Refractivity 86.4076 cm3 Polarizability 32.054695 Å3
Polar Surface Area 75.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
155-157°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AG2915000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-22-36/37/38 expand Show data source
Safety Statements
53-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Target
PPAR expand Show data source
Gene Information
human ... PPARA(5465), PPARD(5467), PPARG(5468)mouse ... Ppara(19013)rat ... Ppara(25747) expand Show data source
Purity
98% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02159904 external link
Purity: 98%
Potent activator of peroxisome proliferator-activated receptors (PPARs).
Sigma Aldrich - C7081 external link
Biochem/physiol Actions
Selective PPARα agonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Keller, H. and Wahli, W., Trends Endocrinol. Metab. , 4 : 291 (1993).
  • • Dreyer, C., et al., Cell , 68 : 879 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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