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872196-57-1 molecular structure
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3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid

ChemBase ID: 30309
Molecular Formular: C14H17NO4
Molecular Mass: 263.28908
Monoisotopic Mass: 263.11575803
SMILES and InChIs

SMILES:
N1(C(=O)COc2cc(C(=O)O)ccc2)CCCCC1
Canonical SMILES:
O=C(N1CCCCC1)COc1cccc(c1)C(=O)O
InChI:
InChI=1S/C14H17NO4/c16-13(15-7-2-1-3-8-15)10-19-12-6-4-5-11(9-12)14(17)18/h4-6,9H,1-3,7-8,10H2,(H,17,18)
InChIKey:
LUDSGMHLAWWTNX-UHFFFAOYSA-N

Cite this record

CBID:30309 http://www.chembase.cn/molecule-30309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
IUPAC Traditional name
3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzoic acid
Synonyms
3-(2-Oxo-2-piperidin-1-yl-ethoxy)-benzoic acid
3-[2-oxo-2-(1-piperidinyl)ethoxy]benzoic acid
CAS Number
872196-57-1
MDL Number
MFCD05039657
PubChem SID
160993616
PubChem CID
4769566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4769566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.836214  H Acceptors
H Donor LogD (pH = 5.5) -0.22531058 
LogD (pH = 7.4) -1.80346  Log P 1.4419165 
Molar Refractivity 69.6196 cm3 Polarizability 26.738857 Å3
Polar Surface Area 66.84 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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