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272-49-1 molecular structure
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1H-pyrrolo[3,2-b]pyridine

ChemBase ID: 23855
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1cnc2c(c1)[nH]cc2
Canonical SMILES:
c1cnc2c(c1)[nH]cc2
InChI:
InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
InChIKey:
XWIYUCRMWCHYJR-UHFFFAOYSA-N

Cite this record

CBID:23855 http://www.chembase.cn/molecule-23855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[3,2-b]pyridine
IUPAC Traditional name
4-azaindole
Synonyms
1H-pyrrolo[3,2-b]pyridine
1H-Pyrrolo[3,2-b]pyridine
1H-Pyrrolo[3,2-b]pyridine
4-Azaindole
CAS Number
272-49-1
MDL Number
MFCD00971977
PubChem SID
160987162
PubChem CID
9226

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.368513  H Acceptors
H Donor LogD (pH = 5.5) 1.1572884 
LogD (pH = 7.4) 1.2390258  Log P 1.2401857 
Molar Refractivity 34.6156 cm3 Polarizability 14.711111 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C7H6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000968 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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