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24537-50-6 molecular structure
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2-oxopiperidine-4-carboxylic acid

ChemBase ID: 238192
Molecular Formular: C6H9NO3
Molecular Mass: 143.14056
Monoisotopic Mass: 143.05824315
SMILES and InChIs

SMILES:
C1(=O)NCCC(C(=O)O)C1
Canonical SMILES:
O=C1NCCC(C1)C(=O)O
InChI:
InChI=1S/C6H9NO3/c8-5-3-4(6(9)10)1-2-7-5/h4H,1-3H2,(H,7,8)(H,9,10)
InChIKey:
BKZYLQVOHBJVPC-UHFFFAOYSA-N

Cite this record

CBID:238192 http://www.chembase.cn/molecule-238192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxopiperidine-4-carboxylic acid
IUPAC Traditional name
2-oxopiperidine-4-carboxylic acid
Synonyms
2-oxopiperidine-4-carboxylic acid
CAS Number
24537-50-6
MDL Number
MFCD13659408
PubChem SID
164294102
PubChem CID
55286080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55286080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -3.9530797  Log P -0.9122961 
Molar Refractivity 33.0988 cm3 Polarizability 12.907137 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.189189 
H Acceptors H Donor
LogD (pH = 5.5) -2.2412188 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
-1.096 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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