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1431985-92-0 molecular structure
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3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol

ChemBase ID: 313167
Molecular Formular: C20H20N2O4
Molecular Mass: 352.3838
Monoisotopic Mass: 352.14230713
SMILES and InChIs

SMILES:
n1cc(cc(c1N)c1cc(c(c(c1)OC)OC)OC)c1cccc(c1)O
Canonical SMILES:
COc1cc(cc(c1OC)OC)c1cc(cnc1N)c1cccc(c1)O
InChI:
InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChIKey:
CJLMANFTWLNAKC-UHFFFAOYSA-N

Cite this record

CBID:313167 http://www.chembase.cn/molecule-313167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
IUPAC Traditional name
3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
Synonyms
K02288
CAS Number
1431985-92-0

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7359 external link Add to cart
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Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.798992  H Acceptors
H Donor LogD (pH = 5.5) 2.4784389 
LogD (pH = 7.4) 3.0217469  Log P 3.0389767 
Molar Refractivity 100.5579 cm3 Polarizability 40.643814 Å3
Polar Surface Area 86.83 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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