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856213-49-5 molecular structure
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1-(2-hydroxyethyl)piperidine-3-carboxylic acid

ChemBase ID: 57568
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
C1CCN(CC1C(=O)O)CCO
Canonical SMILES:
OCCN1CCCC(C1)C(=O)O
InChI:
InChI=1S/C8H15NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h7,10H,1-6H2,(H,11,12)
InChIKey:
JJKYOTBAUFASAX-UHFFFAOYSA-N

Cite this record

CBID:57568 http://www.chembase.cn/molecule-57568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxyethyl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-(2-hydroxyethyl)piperidine-3-carboxylic acid
Synonyms
1-(2-hydroxyethyl)-3-piperidinecarboxylic acid
1-(2-Hydroxyethyl)piperidine-3-carboxylic acid
CAS Number
856213-49-5
MDL Number
MFCD12169840
PubChem SID
162062331
PubChem CID
21266355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21266355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6278002  H Acceptors
H Donor LogD (pH = 5.5) -3.0049376 
LogD (pH = 7.4) -3.0036163  Log P -3.0016258 
Molar Refractivity 44.5083 cm3 Polarizability 17.444298 Å3
Polar Surface Area 60.77 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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