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MFCD13562839 molecular structure
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5-bromo-N-(4-methoxyphenyl)pyridin-2-amine

ChemBase ID: 50030
Molecular Formular: C12H11BrN2O
Molecular Mass: 279.13254
Monoisotopic Mass: 278.00547498
SMILES and InChIs

SMILES:
n1c(Nc2ccc(cc2)OC)ccc(c1)Br
Canonical SMILES:
COc1ccc(cc1)Nc1ccc(cn1)Br
InChI:
InChI=1S/C12H11BrN2O/c1-16-11-5-3-10(4-6-11)15-12-7-2-9(13)8-14-12/h2-8H,1H3,(H,14,15)
InChIKey:
AHCLHCMULYNNTP-UHFFFAOYSA-N

Cite this record

CBID:50030 http://www.chembase.cn/molecule-50030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(4-methoxyphenyl)pyridin-2-amine
IUPAC Traditional name
5-bromo-N-(4-methoxyphenyl)pyridin-2-amine
Synonyms
5-Bromo-N-(4-methoxyphenyl)-2-pyridinamine
MDL Number
MFCD13562839
PubChem SID
162054793
PubChem CID
53410230

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 53410230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.347166  H Acceptors
H Donor LogD (pH = 5.5) 3.395589 
LogD (pH = 7.4) 3.400969  Log P 3.4010382 
Molar Refractivity 66.7868 cm3 Polarizability 25.437992 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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