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43032-38-8 molecular structure
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ethyl 3-(piperazin-1-yl)propanoate

ChemBase ID: 74378
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
N1CCN(CCC(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)CCN1CCNCC1
InChI:
InChI=1S/C9H18N2O2/c1-2-13-9(12)3-6-11-7-4-10-5-8-11/h10H,2-8H2,1H3
InChIKey:
XCLNGVSHLDOGFR-UHFFFAOYSA-N

Cite this record

CBID:74378 http://www.chembase.cn/molecule-74378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(piperazin-1-yl)propanoate
IUPAC Traditional name
ethyl 3-(piperazin-1-yl)propanoate
Synonyms
1-(3-Ethoxy-3-oxoprop-1-yl)piperazine
Ethyl 3-(piperazin-1-yl)propanoate
CAS Number
43032-38-8
MDL Number
MFCD03410256
PubChem SID
162039297
PubChem CID
2736466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.3086915  LogD (pH = 7.4) -1.9757985 
Log P -0.12806083  Molar Refractivity 51.0452 cm3
Polarizability 20.40019 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
89-93°C/0.1mm expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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