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MFCD13562862 molecular structure
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5-bromo-N-(oxan-4-ylmethyl)pyridin-2-amine

ChemBase ID: 50056
Molecular Formular: C11H15BrN2O
Molecular Mass: 271.1536
Monoisotopic Mass: 270.03677511
SMILES and InChIs

SMILES:
n1c(NCC2CCOCC2)ccc(c1)Br
Canonical SMILES:
Brc1ccc(nc1)NCC1CCOCC1
InChI:
InChI=1S/C11H15BrN2O/c12-10-1-2-11(14-8-10)13-7-9-3-5-15-6-4-9/h1-2,8-9H,3-7H2,(H,13,14)
InChIKey:
CGKALMQFRIQSFP-UHFFFAOYSA-N

Cite this record

CBID:50056 http://www.chembase.cn/molecule-50056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(oxan-4-ylmethyl)pyridin-2-amine
IUPAC Traditional name
5-bromo-N-(oxan-4-ylmethyl)pyridin-2-amine
Synonyms
5-Bromo-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine
MDL Number
MFCD13562862
PubChem SID
162054819
PubChem CID
53410233

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 53410233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9293288  LogD (pH = 7.4) 2.0121748 
Log P 2.0133486  Molar Refractivity 65.3247 cm3
Polarizability 24.391823 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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