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5317-33-9 molecular structure
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3-(4-aminopiperidin-1-yl)propan-1-ol

ChemBase ID: 295122
Molecular Formular: C8H18N2O
Molecular Mass: 158.24132
Monoisotopic Mass: 158.14191321
SMILES and InChIs

SMILES:
C1CN(CCC1N)CCCO
Canonical SMILES:
OCCCN1CCC(CC1)N
InChI:
InChI=1S/C8H18N2O/c9-8-2-5-10(6-3-8)4-1-7-11/h8,11H,1-7,9H2
InChIKey:
IXLYVDGIYOYCMO-UHFFFAOYSA-N

Cite this record

CBID:295122 http://www.chembase.cn/molecule-295122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-aminopiperidin-1-yl)propan-1-ol
IUPAC Traditional name
3-(4-aminopiperidin-1-yl)propan-1-ol
Synonyms
3-(4-Methyl-1-piperazinyl)-1-propanol
1-(3-Hydroxypropyl)-4-methylpiperazine
CAS Number
5317-33-9
EC Number
226-177-6
PubChem SID
180680653
PubChem CID
18001887

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 18001887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.933375  H Acceptors
H Donor LogD (pH = 5.5) -6.9321175 
LogD (pH = 7.4) -4.8522077  Log P -1.228795 
Molar Refractivity 46.5276 cm3 Polarizability 18.407972 Å3
Polar Surface Area 49.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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