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1260848-49-4 molecular structure
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5-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 289587
Molecular Formular: C7H4ClIN2
Molecular Mass: 278.47753
Monoisotopic Mass: 277.91077382
SMILES and InChIs

SMILES:
Ic1cc2cc(Cl)cnc2[nH]1
Canonical SMILES:
Clc1cnc2c(c1)cc([nH]2)I
InChI:
InChI=1S/C7H4ClIN2/c8-5-1-4-2-6(9)11-7(4)10-3-5/h1-3H,(H,10,11)
InChIKey:
XQTIYPWICKQJES-UHFFFAOYSA-N

Cite this record

CBID:289587 http://www.chembase.cn/molecule-289587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-Chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
CAS Number
1260848-49-4
PubChem SID
180675118
PubChem CID
57345827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD224168 Please log in.
Data Source Data ID
PubChem 57345827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.276158  H Acceptors
H Donor LogD (pH = 5.5) 2.777427 
LogD (pH = 7.4) 2.7774954  Log P 2.7774968 
Molar Refractivity 51.4064 cm3 Polarizability 21.147734 Å3
Polar Surface Area 28.68 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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