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952800-37-2 molecular structure
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methyl 3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 97672
Molecular Formular: C10H6BrF3N2O2
Molecular Mass: 323.0660496
Monoisotopic Mass: 321.9564741
SMILES and InChIs

SMILES:
n1c2c(ccc1C(F)(F)F)c(c([nH]2)C(=O)OC)Br
Canonical SMILES:
COC(=O)c1[nH]c2c(c1Br)ccc(n2)C(F)(F)F
InChI:
InChI=1S/C10H6BrF3N2O2/c1-18-9(17)7-6(11)4-2-3-5(10(12,13)14)15-8(4)16-7/h2-3H,1H3,(H,15,16)
InChIKey:
XRVMZHISSGDOPE-UHFFFAOYSA-N

Cite this record

CBID:97672 http://www.chembase.cn/molecule-97672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
Methyl 3-bromo-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Methyl 3-bromo-6-(trifluoromethyl)-7-azaindole-2-carboxylate
CAS Number
952800-37-2
PubChem SID
162084257
PubChem CID
45073301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC48511 external link Add to cart Please log in.
Data Source Data ID
PubChem 45073301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.312582  H Acceptors
H Donor LogD (pH = 5.5) 3.1776667 
LogD (pH = 7.4) 3.173098  Log P 3.177727 
Molar Refractivity 60.0675 cm3 Polarizability 22.825068 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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