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622-26-4 molecular structure
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2-(piperidin-4-yl)ethan-1-ol

ChemBase ID: 92385
Molecular Formular: C7H15NO
Molecular Mass: 129.2001
Monoisotopic Mass: 129.11536411
SMILES and InChIs

SMILES:
N1CCC(CCO)CC1
Canonical SMILES:
OCCC1CCNCC1
InChI:
InChI=1S/C7H15NO/c9-6-3-7-1-4-8-5-2-7/h7-9H,1-6H2
InChIKey:
LDSQQXKSEFZAPE-UHFFFAOYSA-N

Cite this record

CBID:92385 http://www.chembase.cn/molecule-92385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-4-yl)ethan-1-ol
IUPAC Traditional name
4-piperidineethanol
Synonyms
4-(2-Hydroxyethyl)piperidine
4-Piperidineethanol
2-(piperidin-4-yl)ethan-1-ol
2-(Piperidin-4-yl)ethanol
2-(Piperidin-4-yl)ethan-1-ol
4-(2-Hydroxyethyl)piperidine
4-(2-羟乙基)哌啶
4-哌啶乙醇
CAS Number
622-26-4
EC Number
210-727-7
MDL Number
MFCD00006008
PubChem SID
24898559
162079083
PubChem CID
73953

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.086569  H Acceptors
H Donor LogD (pH = 5.5) -3.2791889 
LogD (pH = 7.4) -2.8227992  Log P -0.047603194 
Molar Refractivity 37.9137 cm3 Polarizability 15.038956 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46 - 47°C expand Show data source
46-47 °C(lit.) expand Show data source
50°C expand Show data source
Boiling Point
131-136 °C/17 mmHg(lit.) expand Show data source
228°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
n20/D 1.4902(lit.) expand Show data source
Hydrophobicity(logP)
-0.0040 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H15NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P46156 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Ursolic acid derivatives1
• Amodiaquine analogues for treatment of cerebral malaria2
• Spiroimidazolidinone NPC1L1 inhibitors3
• Piperazinyl glutamate pyridines as orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation4
• Neurokinin-2 receptor antagonists5
• Hepatitis C virus NS5B polymerase inhibitors6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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