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116986-10-8 molecular structure
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methyl 3-(bromomethyl)pyridine-4-carboxylate

ChemBase ID: 802758
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
n1cc(c(cc1)C(=O)OC)CBr
Canonical SMILES:
COC(=O)c1ccncc1CBr
InChI:
InChI=1S/C8H8BrNO2/c1-12-8(11)7-2-3-10-5-6(7)4-9/h2-3,5H,4H2,1H3
InChIKey:
LOOCRFUNMHYTIC-UHFFFAOYSA-N

Cite this record

CBID:802758 http://www.chembase.cn/molecule-802758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(bromomethyl)pyridine-4-carboxylate
IUPAC Traditional name
methyl 3-(bromomethyl)pyridine-4-carboxylate
Synonyms
3-(BROMOMETHYL)-PYRIDINE-4-CARBOXYLIC ACID METHYL ESTER
CAS Number
116986-10-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19292 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19292 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) 1.5297637  LogD (pH = 7.4) 1.5317621 
Log P 1.5317878  Molar Refractivity 48.7768 cm3
Polarizability 18.535244 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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