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4045-27-6 molecular structure
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1-(3-hydroxypiperidin-1-yl)ethan-1-one

ChemBase ID: 72179
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N1(C(=O)C)CC(O)CCC1
Canonical SMILES:
OC1CCCN(C1)C(=O)C
InChI:
InChI=1S/C7H13NO2/c1-6(9)8-4-2-3-7(10)5-8/h7,10H,2-5H2,1H3
InChIKey:
HTFMTRPNNXNQRN-UHFFFAOYSA-N

Cite this record

CBID:72179 http://www.chembase.cn/molecule-72179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxypiperidin-1-yl)ethan-1-one
IUPAC Traditional name
1-(3-hydroxypiperidin-1-yl)ethanone
Synonyms
1-Acetylpiperidin-3-ol
1-acetyl-3-piperidinol
CAS Number
4045-27-6
MDL Number
MFCD12179758
PubChem SID
162037312
PubChem CID
21897030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21897030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.867513  H Acceptors
H Donor LogD (pH = 5.5) -0.8074737 
LogD (pH = 7.4) -0.80747366  Log P -0.80747366 
Molar Refractivity 37.7628 cm3 Polarizability 14.750852 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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