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1146081-29-9 molecular structure
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methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 64876
Molecular Formular: C11H6F6N2O2
Molecular Mass: 312.1679592
Monoisotopic Mass: 312.03334676
SMILES and InChIs

SMILES:
c1c(nc2[nH]c(cc2c1C(F)(F)F)C(=O)OC)C(F)(F)F
Canonical SMILES:
COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C11H6F6N2O2/c1-21-9(20)6-2-4-5(10(12,13)14)3-7(11(15,16)17)19-8(4)18-6/h2-3H,1H3,(H,18,19)
InChIKey:
UUATXEKVWVJEDM-UHFFFAOYSA-N

Cite this record

CBID:64876 http://www.chembase.cn/molecule-64876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
Methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Methyl 4,6-bis(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Methyl 4,6-bis(trifluoromethyl)-7-azaindole-2-carboxylate
CAS Number
1146081-29-9
MDL Number
MFCD11982850
PubChem SID
162030615
PubChem CID
46779117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46779117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.391023  H Acceptors
H Donor LogD (pH = 5.5) 3.2867713 
LogD (pH = 7.4) 3.2829545  Log P 3.2868228 
Molar Refractivity 58.4184 cm3 Polarizability 21.306648 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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