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2758-98-7 molecular structure
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methyl piperazine-2-carboxylate

ChemBase ID: 294328
Molecular Formular: C6H12N2O2
Molecular Mass: 144.17168
Monoisotopic Mass: 144.08987763
SMILES and InChIs

SMILES:
O=C(C1NCCNC1)OC
Canonical SMILES:
COC(=O)C1CNCCN1
InChI:
InChI=1S/C6H12N2O2/c1-10-6(9)5-4-7-2-3-8-5/h5,7-8H,2-4H2,1H3
InChIKey:
ODQZNBWVRPKMKN-UHFFFAOYSA-N

Cite this record

CBID:294328 http://www.chembase.cn/molecule-294328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl piperazine-2-carboxylate
IUPAC Traditional name
methyl piperazine-2-carboxylate
Synonyms
Methyl piperazine-2-carboxylate
CAS Number
2758-98-7
PubChem SID
180679859
PubChem CID
2760426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4080415  LogD (pH = 7.4) -1.6739315 
Log P -0.8929732  Molar Refractivity 36.0478 cm3
Polarizability 14.893834 Å3 Polar Surface Area 50.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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