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MFCD06659972 molecular structure
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3-bromo-4-(3-methoxyphenyl)pyridine

ChemBase ID: 92043
Molecular Formular: C12H10BrNO
Molecular Mass: 264.1179
Monoisotopic Mass: 262.99457595
SMILES and InChIs

SMILES:
n1cc(c(cc1)c1cc(ccc1)OC)Br
Canonical SMILES:
COc1cccc(c1)c1ccncc1Br
InChI:
InChI=1S/C12H10BrNO/c1-15-10-4-2-3-9(7-10)11-5-6-14-8-12(11)13/h2-8H,1H3
InChIKey:
VGWXEMORTNJIIG-UHFFFAOYSA-N

Cite this record

CBID:92043 http://www.chembase.cn/molecule-92043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(3-methoxyphenyl)pyridine
IUPAC Traditional name
3-bromo-4-(3-methoxyphenyl)pyridine
Synonyms
3-Bromo-4-(3'-methoxyphenyl)pyridine
MDL Number
MFCD06659972
PubChem SID
162078741
PubChem CID
40468296

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 40468296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.008864  LogD (pH = 7.4) 3.0138166 
Log P 3.01388  Molar Refractivity 63.1233 cm3
Polarizability 25.57031 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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