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39890-42-1 molecular structure
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2-(piperazin-1-yl)-N-(propan-2-yl)acetamide

ChemBase ID: 34810
Molecular Formular: C9H19N3O
Molecular Mass: 185.26666
Monoisotopic Mass: 185.15281224
SMILES and InChIs

SMILES:
C(=O)(NC(C)C)CN1CCNCC1
Canonical SMILES:
CC(NC(=O)CN1CCNCC1)C
InChI:
InChI=1S/C9H19N3O/c1-8(2)11-9(13)7-12-5-3-10-4-6-12/h8,10H,3-7H2,1-2H3,(H,11,13)
InChIKey:
FFOHTSTWXWJGQR-UHFFFAOYSA-N

Cite this record

CBID:34810 http://www.chembase.cn/molecule-34810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperazin-1-yl)-N-(propan-2-yl)acetamide
IUPAC Traditional name
N-isopropyl-2-(piperazin-1-yl)acetamide
Synonyms
N-Isopropyl-2-piperazin-1-ylacetamide
2-(piperazin-1-yl)-N-(propan-2-yl)acetamide
CAS Number
39890-42-1
MDL Number
MFCD00005969
PubChem SID
160998117
PubChem CID
100826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 100826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.934478  H Acceptors
H Donor LogD (pH = 5.5) -3.7057269 
LogD (pH = 7.4) -2.2035832  Log P -0.67765915 
Molar Refractivity 52.7144 cm3 Polarizability 20.839008 Å3
Polar Surface Area 44.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83°C expand Show data source
Hydrophobicity(logP)
-0.13 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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