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135630-97-6 molecular structure
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(2S)-5-oxopiperazine-2-carboxylic acid

ChemBase ID: 795710
Molecular Formular: C5H8N2O3
Molecular Mass: 144.12862
Monoisotopic Mass: 144.05349213
SMILES and InChIs

SMILES:
[C@H]1(CNC(=O)CN1)C(=O)O
Canonical SMILES:
O=C1CN[C@@H](CN1)C(=O)O
InChI:
InChI=1S/C5H8N2O3/c8-4-2-6-3(1-7-4)5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey:
CJFBRFWMGHQBFJ-VKHMYHEASA-N

Cite this record

CBID:795710 http://www.chembase.cn/molecule-795710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-oxopiperazine-2-carboxylic acid
IUPAC Traditional name
(2S)-5-oxopiperazine-2-carboxylic acid
Synonyms
(S)-5-Oxopiperazine-2-carboxylic acid
(2S)-5-OXOPIPERAZINE-2-CARBOXYLIC ACID
CAS Number
135630-97-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5867026  H Acceptors
H Donor LogD (pH = 5.5) -3.8654163 
LogD (pH = 7.4) -4.945198  Log P -3.7650783 
Molar Refractivity 31.3578 cm3 Polarizability 12.623535 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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