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694433-59-5 molecular structure
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2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine

ChemBase ID: 312726
Molecular Formular: C20H21N3O2
Molecular Mass: 335.39964
Monoisotopic Mass: 335.16337693
SMILES and InChIs

SMILES:
c1(cccc(n1)c1[nH]c(nc1c1cc2c(cc1)OCO2)C(C)(C)C)C
Canonical SMILES:
Cc1cccc(n1)c1[nH]c(nc1c1ccc2c(c1)OCO2)C(C)(C)C
InChI:
InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
InChIKey:
WGZOTBUYUFBEPZ-UHFFFAOYSA-N

Cite this record

CBID:312726 http://www.chembase.cn/molecule-312726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine
IUPAC Traditional name
2-[5-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-3H-imidazol-4-yl]-6-methylpyridine
Synonyms
SB-505124
CAS Number
694433-59-5

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2186 external link Add to cart
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Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.88718  H Acceptors
H Donor LogD (pH = 5.5) 4.121613 
LogD (pH = 7.4) 4.2976837  Log P 4.300461 
Molar Refractivity 94.7633 cm3 Polarizability 39.706974 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Smad expand Show data source
TGF-beta expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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