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168159-33-9 molecular structure
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2-(4-hydroxypiperidin-1-yl)acetic acid

ChemBase ID: 60407
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
N1(CC(=O)O)CCC(CC1)O
Canonical SMILES:
OC1CCN(CC1)CC(=O)O
InChI:
InChI=1S/C7H13NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h6,9H,1-5H2,(H,10,11)
InChIKey:
OMWHXJYPAIQNIX-UHFFFAOYSA-N

Cite this record

CBID:60407 http://www.chembase.cn/molecule-60407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxypiperidin-1-yl)acetic acid
IUPAC Traditional name
(4-hydroxypiperidin-1-yl)acetic acid
Synonyms
(4-Hydroxypiperidin-1-yl)acetic acid
CAS Number
168159-33-9
MDL Number
MFCD09864319
PubChem SID
162026148
PubChem CID
11205927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11205927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6338705  H Acceptors
H Donor LogD (pH = 5.5) -3.743021 
LogD (pH = 7.4) -3.7460349  Log P -3.743072 
Molar Refractivity 39.797 cm3 Polarizability 15.618866 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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