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261715-39-3 molecular structure
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6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

ChemBase ID: 77124
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
n1cc(ccc1N1CCCC1)C=O
Canonical SMILES:
O=Cc1ccc(nc1)N1CCCC1
InChI:
InChI=1S/C10H12N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
InChIKey:
FFFAXGTZBUMKTI-UHFFFAOYSA-N

Cite this record

CBID:77124 http://www.chembase.cn/molecule-77124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
IUPAC Traditional name
6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
Synonyms
6-(Pyrrolidin-1-yl)pyridine-3-carboxaldehyde
6-(Pyrrolidin-1-yl)nicotinaldehyde
6-(1-pyrrolidinyl)nicotinaldehyde
6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
6-(1-Pyrrolidino)nicotinaldehyde
6-(1-Pyrrolidino)pyridine-3-carboxaldehyde
6-(1-Pyrrolidinyl)pyridine-3-carboxaldehyde
6-(1-吡咯烷基)吡啶-3-甲醛
CAS Number
261715-39-3
MDL Number
MFCD06200881
PubChem SID
162041998
PubChem CID
2794775

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4204608  LogD (pH = 7.4) 1.5739857 
Log P 1.5763745  Molar Refractivity 52.7682 cm3
Polarizability 19.100075 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
88-90°C expand Show data source
Hydrophobicity(logP)
1.777 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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