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78551-38-9 molecular structure
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(3S)-3-methylpiperazin-2-one

ChemBase ID: 141078
Molecular Formular: C5H10N2O
Molecular Mass: 114.1457
Monoisotopic Mass: 114.07931295
SMILES and InChIs

SMILES:
C[C@H]1C(=O)NCCN1
Canonical SMILES:
C[C@@H]1NCCNC1=O
InChI:
InChI=1S/C5H10N2O/c1-4-5(8)7-3-2-6-4/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey:
BSPUWRUTIOUGMZ-BYPYZUCNSA-N

Cite this record

CBID:141078 http://www.chembase.cn/molecule-141078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-methylpiperazin-2-one
IUPAC Traditional name
(3S)-3-methylpiperazin-2-one
Synonyms
(S)-3-Methyl-2-oxo-piperazine
(S)-3-Methyl-2-ketopiperazine
(S)-3-methylpiperazin-2-one
(S)-3-METHYL-2-KETOPIPERAZINE
(S)-3-甲基-2-氧代-哌嗪
(S)-3-甲基-2-酮哌嗪
CAS Number
78551-38-9
MDL Number
MFCD07373459
PubChem SID
24886581
162235313
PubChem CID
13190462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13190462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.503621  H Acceptors
H Donor LogD (pH = 5.5) -2.565523 
LogD (pH = 7.4) -1.1006912  Log P -0.9009224 
Molar Refractivity 30.0218 cm3 Polarizability 11.95924 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H319-H334 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥99.0% (GC) expand Show data source
96% expand Show data source
98% expand Show data source
Optical Purity
ee: ≥96.0 (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C5H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73525 external link
Packaging
100, 500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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