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756813-87-3(anhydrous) molecular structure
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2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid hydrate

ChemBase ID: 154468
Molecular Formular: C18H13Cl2N3O5
Molecular Mass: 422.21892
Monoisotopic Mass: 421.02322589
SMILES and InChIs

SMILES:
c1cnc(nc1)Oc1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1Cl)Cl.O
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)O)Oc1ncccn1.O
InChI:
InChI=1S/C18H11Cl2N3O4.H2O/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18;/h1-9H,(H,23,24)(H,25,26);1H2
InChIKey:
FMWLWXPXWXDYMJ-UHFFFAOYSA-N

Cite this record

CBID:154468 http://www.chembase.cn/molecule-154468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid hydrate
IUPAC Traditional name
2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid hydrate
Synonyms
2-[(2,4-Dichlorobenzoyl)amino]-5-(2-pyrimidinyloxy)-benzoic acid hydrate
BVT.13 hydrate
CAS Number
756813-87-3(anhydrous)
MDL Number
MFCD16875419
PubChem SID
162248607
PubChem CID
71311871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B4438 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2738535  H Acceptors
H Donor LogD (pH = 5.5) 2.6285207 
LogD (pH = 7.4) 1.4047301  Log P 4.8363657 
Molar Refractivity 101.3084 cm3 Polarizability 37.704613 Å3
Polar Surface Area 101.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
off-white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H11Cl2N3O4 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B4438 external link
Biochem/physiol Actions
BVT.13 is a potent and selective PPAR-γ activator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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