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27257-15-4 molecular structure
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1-methyl-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 63718
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
c12n(C)ccc1cccn2
Canonical SMILES:
Cn1ccc2c1nccc2
InChI:
InChI=1S/C8H8N2/c1-10-6-4-7-3-2-5-9-8(7)10/h2-6H,1H3
InChIKey:
ZVOCBNCKNQJAFL-UHFFFAOYSA-N

Cite this record

CBID:63718 http://www.chembase.cn/molecule-63718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-methylpyrrolo[2,3-b]pyridine
Synonyms
1-Methyl-1H-pyrrolo[2,3-b]pyridine
1-Methylpyrrolo[2,3-b]pyridine
CAS Number
27257-15-4
MDL Number
MFCD09743451
PubChem SID
162029457
PubChem CID
583068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4137529  LogD (pH = 7.4) 1.4450566 
Log P 1.4454736  Molar Refractivity 39.8369 cm3
Polarizability 15.759997 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
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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