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936011-17-5 molecular structure
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5-bromo-2-methoxypyridine-4-carbaldehyde

ChemBase ID: 289245
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
O=Cc1c(Br)cnc(OC)c1
Canonical SMILES:
COc1ncc(c(c1)C=O)Br
InChI:
InChI=1S/C7H6BrNO2/c1-11-7-2-5(4-10)6(8)3-9-7/h2-4H,1H3
InChIKey:
GSHIHNCXBSQCLM-UHFFFAOYSA-N

Cite this record

CBID:289245 http://www.chembase.cn/molecule-289245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxypyridine-4-carbaldehyde
IUPAC Traditional name
5-bromo-2-methoxypyridine-4-carbaldehyde
Synonyms
5-Bromo-2-methoxyisonicotinaldehyde
CAS Number
936011-17-5
MDL Number
MFCD11856042
PubChem SID
180674776
PubChem CID
70700318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70700318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6736141  LogD (pH = 7.4) 1.6736146 
Log P 1.6736146  Molar Refractivity 44.8846 cm3
Polarizability 16.83156 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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