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1260671-91-7 molecular structure
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methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate

ChemBase ID: 800675
Molecular Formular: C9H7BrF3NO2
Molecular Mass: 298.0565896
Monoisotopic Mass: 296.96122513
SMILES and InChIs

SMILES:
O(C(=O)c1cc(ncc1CBr)C(F)(F)F)C
Canonical SMILES:
COC(=O)c1cc(ncc1CBr)C(F)(F)F
InChI:
InChI=1S/C9H7BrF3NO2/c1-16-8(15)6-2-7(9(11,12)13)14-4-5(6)3-10/h2,4H,3H2,1H3
InChIKey:
RIQGEFHAESTLGL-UHFFFAOYSA-N

Cite this record

CBID:800675 http://www.chembase.cn/molecule-800675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
IUPAC Traditional name
methyl 5-(bromomethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
Synonyms
METHYL 5-(BROMOMETHYL)-2-(TRIFLUOROMETHYL)ISONICOTINATE
CAS Number
1260671-91-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16691 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16691 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) 2.795486  LogD (pH = 7.4) 2.7954865 
Log P 2.7954865  Molar Refractivity 54.3785 cm3
Polarizability 20.132954 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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