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4672-17-7 molecular structure
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4-oxo-4-(piperidin-1-yl)butanoic acid

ChemBase ID: 21836
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
N1(C(=O)CCC(=O)O)CCCCC1
Canonical SMILES:
O=C(N1CCCCC1)CCC(=O)O
InChI:
InChI=1S/C9H15NO3/c11-8(4-5-9(12)13)10-6-2-1-3-7-10/h1-7H2,(H,12,13)
InChIKey:
SMBUFGWVLVTFDO-UHFFFAOYSA-N

Cite this record

CBID:21836 http://www.chembase.cn/molecule-21836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-(piperidin-1-yl)butanoic acid
IUPAC Traditional name
4-oxo-4-(piperidin-1-yl)butanoic acid
Synonyms
4-Oxo-4-(1-piperidinyl)butanoic acid
CAS Number
4672-17-7
MDL Number
MFCD00517730
PubChem SID
160985143
PubChem CID
792860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 792860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.557146  H Acceptors
H Donor LogD (pH = 5.5) -0.89634985 
LogD (pH = 7.4) -2.6699212  Log P 0.09229268 
Molar Refractivity 47.2946 cm3 Polarizability 18.36294 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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