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870235-32-8 molecular structure
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methyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

ChemBase ID: 292837
Molecular Formular: C9H7BrN2O2
Molecular Mass: 255.06808
Monoisotopic Mass: 253.96908947
SMILES and InChIs

SMILES:
COC(=O)c1cc2c(Br)cncc2[nH]1
Canonical SMILES:
COC(=O)c1cc2c([nH]1)cncc2Br
InChI:
InChI=1S/C9H7BrN2O2/c1-14-9(13)7-2-5-6(10)3-11-4-8(5)12-7/h2-4,12H,1H3
InChIKey:
VBGVGEOVGDOBKR-UHFFFAOYSA-N

Cite this record

CBID:292837 http://www.chembase.cn/molecule-292837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
Synonyms
Methyl 4-bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CAS Number
870235-32-8
PubChem SID
180678368
PubChem CID
37818549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241707 Please log in.
Data Source Data ID
PubChem 37818549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.900881  H Acceptors
H Donor LogD (pH = 5.5) 1.5430123 
LogD (pH = 7.4) 1.5347053  Log P 1.5465661 
Molar Refractivity 54.5132 cm3 Polarizability 21.908106 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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