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126717-60-0 molecular structure
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6-(benzyloxy)-3-bromo-2-methylpyridine

ChemBase ID: 67802
Molecular Formular: C13H12BrNO
Molecular Mass: 278.14448
Monoisotopic Mass: 277.01022601
SMILES and InChIs

SMILES:
c1(ccc(c(n1)C)Br)OCc1ccccc1
Canonical SMILES:
Brc1ccc(nc1C)OCc1ccccc1
InChI:
InChI=1S/C13H12BrNO/c1-10-12(14)7-8-13(15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey:
RBXCAMWLXQQRPW-UHFFFAOYSA-N

Cite this record

CBID:67802 http://www.chembase.cn/molecule-67802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-3-bromo-2-methylpyridine
IUPAC Traditional name
6-(benzyloxy)-3-bromo-2-methylpyridine
Synonyms
5-Bromo-2-benzyloxy-6-methylpyridine
CAS Number
126717-60-0
MDL Number
MFCD12406109
PubChem SID
162033537
PubChem CID
14712458

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.816819  LogD (pH = 7.4) 3.816954 
Log P 3.8169556  Molar Refractivity 67.5047 cm3
Polarizability 26.032417 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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