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23616-64-0 molecular structure
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1-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperidine

ChemBase ID: 66006
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccn2)CN1CCCCC1
Canonical SMILES:
C1CCN(CC1)Cc1c[nH]c2c1cccn2
InChI:
InChI=1S/C13H17N3/c1-2-7-16(8-3-1)10-11-9-15-13-12(11)5-4-6-14-13/h4-6,9H,1-3,7-8,10H2,(H,14,15)
InChIKey:
MGPOWJRFLZBWAU-UHFFFAOYSA-N

Cite this record

CBID:66006 http://www.chembase.cn/molecule-66006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperidine
IUPAC Traditional name
1-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperidine
Synonyms
1-{1H-Pyrrolo[2,3-b]pyridin-3-ylmethyl}piperidine
CAS Number
23616-64-0
MDL Number
MFCD22126110
PubChem SID
162031745
PubChem CID
5371794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5371794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169243  H Acceptors
H Donor LogD (pH = 5.5) -1.3565934 
LogD (pH = 7.4) -0.025441578  Log P 2.0135603 
Molar Refractivity 65.6249 cm3 Polarizability 25.85178 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 - 143 °C expand Show data source
142-143°C expand Show data source
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
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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