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136227-39-9 molecular structure
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methyl 2-bromo-5-methylpyridine-3-carboxylate

ChemBase ID: 292450
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
O=C(OC)c1c(Br)ncc(C)c1
Canonical SMILES:
COC(=O)c1cc(C)cnc1Br
InChI:
InChI=1S/C8H8BrNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5/h3-4H,1-2H3
InChIKey:
XSYQCMMZAQCJKA-UHFFFAOYSA-N

Cite this record

CBID:292450 http://www.chembase.cn/molecule-292450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-5-methylpyridine-3-carboxylate
IUPAC Traditional name
methyl 2-bromo-5-methylpyridine-3-carboxylate
Synonyms
Methyl 2-bromo-5-methylnicotinate
CAS Number
136227-39-9
PubChem SID
180677981
PubChem CID
3741173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241278 Please log in.
Data Source Data ID
PubChem 3741173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2467444  LogD (pH = 7.4) 2.2467463 
Log P 2.2467463  Molar Refractivity 49.4326 cm3
Polarizability 18.612038 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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