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90609-03-3 molecular structure
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2-(5-oxo-1-propylpyrrolidin-2-yl)acetic acid

ChemBase ID: 176046
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C1(=O)CCC(N1CCC)CC(=O)O
Canonical SMILES:
CCCN1C(CCC1=O)CC(=O)O
InChI:
InChI=1S/C9H15NO3/c1-2-5-10-7(6-9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKey:
OLNRYIJLDVURDG-UHFFFAOYSA-N

Cite this record

CBID:176046 http://www.chembase.cn/molecule-176046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-oxo-1-propylpyrrolidin-2-yl)acetic acid
IUPAC Traditional name
(5-oxo-1-propylpyrrolidin-2-yl)acetic acid
Synonyms
5-Oxo-1-propyl-2-pyrrolidineacetic Acid
CAS Number
90609-03-3
PubChem SID
164231956
PubChem CID
71751384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O859020 external link Add to cart
PubChem 71751384 external link
Data Source Data ID Price
TRC
O859020 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5418987  H Acceptors
H Donor LogD (pH = 5.5) -0.7041543 
LogD (pH = 7.4) -2.4766405  Log P 0.29816023 
Molar Refractivity 46.8814 cm3 Polarizability 18.36294 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
Methanol expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O859020 external link
Can be used as a plant growth regulator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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