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MFCD07364770 molecular structure
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5-oxo-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

ChemBase ID: 90951
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
N1(c2ccncc2)C(=O)CC(C1)C(=O)O
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)c1ccncc1
InChI:
InChI=1S/C10H10N2O3/c13-9-5-7(10(14)15)6-12(9)8-1-3-11-4-2-8/h1-4,7H,5-6H2,(H,14,15)
InChIKey:
JQFILTATFNBDBG-UHFFFAOYSA-N

Cite this record

CBID:90951 http://www.chembase.cn/molecule-90951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-oxo-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
5-oxo-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
Synonyms
5-Oxo-1-pyridin-4-ylpyrrolidine-3-carboxylic acid 97%
MDL Number
MFCD07364770
PubChem SID
162077655
PubChem CID
4777967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6334 external link Add to cart Please log in.
Data Source Data ID
PubChem 4777967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5656188  H Acceptors
H Donor LogD (pH = 5.5) -2.2540503 
LogD (pH = 7.4) -3.7823923  Log P -1.4867872 
Molar Refractivity 50.8612 cm3 Polarizability 19.69371 Å3
Polar Surface Area 70.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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