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5464-12-0 molecular structure
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2-(4-methylpiperazin-1-yl)ethan-1-ol

ChemBase ID: 55207
Molecular Formular: C7H16N2O
Molecular Mass: 144.21474
Monoisotopic Mass: 144.12626314
SMILES and InChIs

SMILES:
C1CN(CCO)CCN1C
Canonical SMILES:
OCCN1CCN(CC1)C
InChI:
InChI=1S/C7H16N2O/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3
InChIKey:
QHTUMQYGZQYEOZ-UHFFFAOYSA-N

Cite this record

CBID:55207 http://www.chembase.cn/molecule-55207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylpiperazin-1-yl)ethan-1-ol
IUPAC Traditional name
2-(4-methylpiperazin-1-yl)ethanol
Synonyms
2-(4-methylpiperazin-1-yl)ethan-1-ol
2-(4-Methylpiperazin-1-yl)ethanol
2-(4-Methylpiperazin-1-yl)ethan-1-ol
1-(2-Hydroxyethyl)-4-methylpiperazine
CAS Number
5464-12-0
MDL Number
MFCD03840691
PubChem SID
162059970
PubChem CID
231184

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593099  H Acceptors
H Donor LogD (pH = 5.5) -3.5284448 
LogD (pH = 7.4) -1.7761654  Log P -0.65281296 
Molar Refractivity 42.3305 cm3 Polarizability 16.56564 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.298 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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