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23709-47-9 molecular structure
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3-nitro-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 43136
Molecular Formular: C7H5N3O2
Molecular Mass: 163.1335
Monoisotopic Mass: 163.03817642
SMILES and InChIs

SMILES:
c1ccnc2c1c(c[nH]2)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c[nH]c2c1cccn2
InChI:
InChI=1S/C7H5N3O2/c11-10(12)6-4-9-7-5(6)2-1-3-8-7/h1-4H,(H,8,9)
InChIKey:
DTLVPICXPRRMOQ-UHFFFAOYSA-N

Cite this record

CBID:43136 http://www.chembase.cn/molecule-43136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
3-nitro-1H-pyrrolo[2,3-b]pyridine
Synonyms
3-Nitro-1H-pyrrolo[2,3-b]pyridine
3-Nitro-1H-pyrrolo[2,3-b]pyridine
3-Nitro-7-azaindole
3-硝基-1H-吡咯并[2,3-b]吡啶
3-硝基-7-氮杂吲哚
CAS Number
23709-47-9
MDL Number
MFCD08272225
PubChem SID
162047899
PubChem CID
13295896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13295896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.310384  H Acceptors
H Donor LogD (pH = 5.5) 1.1596076 
LogD (pH = 7.4) 1.1616671  Log P 1.1617817 
Molar Refractivity 42.2649 cm3 Polarizability 15.87617 Å3
Polar Surface Area 74.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
309 - 311 °C expand Show data source
309-311°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699268 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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