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1228880-68-9 molecular structure
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methyl 3-bromo-5-methylpyridine-2-carboxylate

ChemBase ID: 89271
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1ncc(cc1Br)C
InChI:
InChI=1S/C8H8BrNO2/c1-5-3-6(9)7(10-4-5)8(11)12-2/h3-4H,1-2H3
InChIKey:
WBEKRCUPWRCRGA-UHFFFAOYSA-N

Cite this record

CBID:89271 http://www.chembase.cn/molecule-89271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromo-5-methylpyridine-2-carboxylate
IUPAC Traditional name
methyl 3-bromo-5-methylpyridine-2-carboxylate
Synonyms
3-Bromo-2-(methoxycarbonyl)-5-methylpyridine
Methyl 3-bromo-5-methylpicolinate
Methyl 3-bromo-5-methylpyridine-2-carboxylate
CAS Number
1228880-68-9
PubChem SID
162076152
PubChem CID
49853419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR47834 external link Add to cart Please log in.
Data Source Data ID
PubChem 49853419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.227056  LogD (pH = 7.4) 2.2270744 
Log P 2.2270746  Molar Refractivity 48.2184 cm3
Polarizability 18.569456 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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