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344327-11-3 molecular structure
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1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ChemBase ID: 23829
Molecular Formular: C8H5N3
Molecular Mass: 143.1454
Monoisotopic Mass: 143.04834718
SMILES and InChIs

SMILES:
c1cnc2c(c1C#N)cc[nH]2
Canonical SMILES:
N#Cc1ccnc2c1cc[nH]2
InChI:
InChI=1S/C8H5N3/c9-5-6-1-3-10-8-7(6)2-4-11-8/h1-4H,(H,10,11)
InChIKey:
HAROKQXDLYCEQV-UHFFFAOYSA-N

Cite this record

CBID:23829 http://www.chembase.cn/molecule-23829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
IUPAC Traditional name
1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Synonyms
1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile
4-Cyano-7-azaindole
7-Azaindole-4-carbonitrile
4-Cyano-7-azaindole
1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile
1H-吡咯并[2,3-b]吡啶-4-甲腈
4-氰基-7-氮杂吲哚
7-氮杂吲哚-4-甲腈
CAS Number
344327-11-3
MDL Number
MFCD08272235
PubChem SID
160987136
PubChem CID
11715196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.455313  H Acceptors
H Donor LogD (pH = 5.5) 1.0778918 
LogD (pH = 7.4) 1.0778936  Log P 1.0778936 
Molar Refractivity 40.6618 cm3 Polarizability 15.814879 Å3
Polar Surface Area 52.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H5N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706426 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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