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1088238-06-5 molecular structure
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3-(piperidin-1-yl)butan-2-ol

ChemBase ID: 57418
Molecular Formular: C9H19NO
Molecular Mass: 157.25326
Monoisotopic Mass: 157.14666423
SMILES and InChIs

SMILES:
N1(C(C(O)C)C)CCCCC1
Canonical SMILES:
CC(N1CCCCC1)C(O)C
InChI:
InChI=1S/C9H19NO/c1-8(9(2)11)10-6-4-3-5-7-10/h8-9,11H,3-7H2,1-2H3
InChIKey:
ZLGJKFMVCXTIPS-UHFFFAOYSA-N

Cite this record

CBID:57418 http://www.chembase.cn/molecule-57418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(piperidin-1-yl)butan-2-ol
IUPAC Traditional name
3-(piperidin-1-yl)butan-2-ol
Synonyms
3-Piperidin-1-ylbutan-2-ol
CAS Number
1088238-06-5
MDL Number
MFCD12827437
PubChem SID
162062181
PubChem CID
17800826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17800826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.922105  H Acceptors
H Donor LogD (pH = 5.5) -2.2749913 
LogD (pH = 7.4) -1.353571  Log P 1.1835836 
Molar Refractivity 47.26 cm3 Polarizability 18.725828 Å3
Polar Surface Area 23.47 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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