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MFCD13562834 molecular structure
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5-bromo-N-(4-methoxyphenyl)-4-methylpyridin-2-amine

ChemBase ID: 50022
Molecular Formular: C13H13BrN2O
Molecular Mass: 293.15912
Monoisotopic Mass: 292.02112505
SMILES and InChIs

SMILES:
c1(ncc(c(c1)C)Br)Nc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)Nc1ncc(c(c1)C)Br
InChI:
InChI=1S/C13H13BrN2O/c1-9-7-13(15-8-12(9)14)16-10-3-5-11(17-2)6-4-10/h3-8H,1-2H3,(H,15,16)
InChIKey:
KUKYNDAPPRUMKI-UHFFFAOYSA-N

Cite this record

CBID:50022 http://www.chembase.cn/molecule-50022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(4-methoxyphenyl)-4-methylpyridin-2-amine
IUPAC Traditional name
5-bromo-N-(4-methoxyphenyl)-4-methylpyridin-2-amine
Synonyms
5-Bromo-N-(4-methoxyphenyl)-4-methyl-2-pyridinamine
MDL Number
MFCD13562834
PubChem SID
162054785
PubChem CID
53410232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53410232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.437153  H Acceptors
H Donor LogD (pH = 5.5) 3.8695858 
LogD (pH = 7.4) 3.9138625  Log P 3.9144595 
Molar Refractivity 71.828 cm3 Polarizability 27.190138 Å3
Polar Surface Area 34.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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