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MFCD13562861 molecular structure
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5-bromo-3-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine

ChemBase ID: 50055
Molecular Formular: C12H17BrN2O
Molecular Mass: 285.18018
Monoisotopic Mass: 284.05242517
SMILES and InChIs

SMILES:
c1(ncc(cc1C)Br)NCC1CCOCC1
Canonical SMILES:
Brc1cnc(c(c1)C)NCC1CCOCC1
InChI:
InChI=1S/C12H17BrN2O/c1-9-6-11(13)8-15-12(9)14-7-10-2-4-16-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,14,15)
InChIKey:
YBUAROZGUQXEQS-UHFFFAOYSA-N

Cite this record

CBID:50055 http://www.chembase.cn/molecule-50055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
IUPAC Traditional name
5-bromo-3-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
Synonyms
5-Bromo-3-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyridinamine
MDL Number
MFCD13562861
PubChem SID
162054818
PubChem CID
53410212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053544 external link Add to cart Please log in.
Data Source Data ID
PubChem 53410212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3207078  LogD (pH = 7.4) 2.5233955 
Log P 2.5267699  Molar Refractivity 70.3659 cm3
Polarizability 26.140291 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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