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1138443-99-8 molecular structure
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methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate

ChemBase ID: 800440
Molecular Formular: C10H10BrNO3
Molecular Mass: 272.0953
Monoisotopic Mass: 270.98440519
SMILES and InChIs

SMILES:
C(=O)(OC)C=Cc1ncc(cc1OC)Br
Canonical SMILES:
COC(=O)C=Cc1ncc(cc1OC)Br
InChI:
InChI=1S/C10H10BrNO3/c1-14-9-5-7(11)6-12-8(9)3-4-10(13)15-2/h3-6H,1-2H3
InChIKey:
LWYALCCHDRNHDP-UHFFFAOYSA-N

Cite this record

CBID:800440 http://www.chembase.cn/molecule-800440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate
IUPAC Traditional name
methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate
Synonyms
Methyl 3-(5-bromo-3-methoxypyridin-2-yl)acrylate
CAS Number
1138443-99-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16399 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16399 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1417215  LogD (pH = 7.4) 2.1423752 
Log P 2.1423836  Molar Refractivity 59.311 cm3
Polarizability 22.835524 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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