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88345-97-5 molecular structure
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3-bromo-4-(4-methoxyphenyl)pyridine

ChemBase ID: 92042
Molecular Formular: C12H10BrNO
Molecular Mass: 264.1179
Monoisotopic Mass: 262.99457595
SMILES and InChIs

SMILES:
n1cc(c(cc1)c1ccc(cc1)OC)Br
Canonical SMILES:
COc1ccc(cc1)c1ccncc1Br
InChI:
InChI=1S/C12H10BrNO/c1-15-10-4-2-9(3-5-10)11-6-7-14-8-12(11)13/h2-8H,1H3
InChIKey:
OHGNCIYQZUABSZ-UHFFFAOYSA-N

Cite this record

CBID:92042 http://www.chembase.cn/molecule-92042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(4-methoxyphenyl)pyridine
IUPAC Traditional name
3-bromo-4-(4-methoxyphenyl)pyridine
Synonyms
3-Bromo-4-(4'-methoxyphenyl)pyridine
CAS Number
88345-97-5
MDL Number
MFCD06659971
PubChem SID
162078740
PubChem CID
11357524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11357524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0061958  LogD (pH = 7.4) 3.0137823 
Log P 3.01388  Molar Refractivity 63.1233 cm3
Polarizability 25.567429 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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