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89852-17-5 molecular structure
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methyl 2-(3-oxopiperazin-2-yl)acetate

ChemBase ID: 21537
Molecular Formular: C7H12N2O3
Molecular Mass: 172.18178
Monoisotopic Mass: 172.08479225
SMILES and InChIs

SMILES:
C1(=O)C(CC(=O)OC)NCCN1
Canonical SMILES:
COC(=O)CC1NCCNC1=O
InChI:
InChI=1S/C7H12N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h5,8H,2-4H2,1H3,(H,9,11)
InChIKey:
IPEHBEGTVNYMPV-UHFFFAOYSA-N

Cite this record

CBID:21537 http://www.chembase.cn/molecule-21537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-oxopiperazin-2-yl)acetate
IUPAC Traditional name
methyl 2-(3-oxopiperazin-2-yl)acetate
Synonyms
methyl (3-oxopiperazin-2-yl)acetate
methyl 2-(3-oxopiperazin-2-yl)acetate
Methyl 2-(3-oxo-2-piperazinyl)acetate
(3-Oxo-piperazin-2-yl)-acetic acid methyl ester
CAS Number
89852-17-5
33422-35-4
MDL Number
MFCD03011617
PubChem SID
160984844
PubChem CID
2998378

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.966576  H Acceptors
H Donor LogD (pH = 5.5) -2.0968158 
LogD (pH = 7.4) -1.4182936  Log P -1.3968402 
Molar Refractivity 40.8263 cm3 Polarizability 16.48347 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-1.348 expand Show data source
Hydrophobicity(logP)
-0.488 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
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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