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143673-66-9 molecular structure
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(3R)-3-(propan-2-yl)piperazine-2,5-dione

ChemBase ID: 145304
Molecular Formular: C7H12N2O2
Molecular Mass: 156.18238
Monoisotopic Mass: 156.08987763
SMILES and InChIs

SMILES:
CC(C)[C@@H]1C(=O)NCC(=O)N1
Canonical SMILES:
O=C1CNC(=O)[C@H](N1)C(C)C
InChI:
InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10)/t6-/m1/s1
InChIKey:
IULFBTHVPRNQCG-ZCFIWIBFSA-N

Cite this record

CBID:145304 http://www.chembase.cn/molecule-145304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-(propan-2-yl)piperazine-2,5-dione
IUPAC Traditional name
(3R)-3-isopropylpiperazine-2,5-dione
Synonyms
(R)-(-)-3-Isopropyl-2,5-piperazinedione
(R)-3-Isopropyl-2,5-piperazinedione
(R)-3-Isopropyl-2,5-piperizinedione
(R)-3-ISOPROPYL-2,5-PIPERAZINEDIONE
(R)-(-)-3-异丙基-2,5-哌嗪二酮
(R)-3-异丙基-2,5-哌嗪二酮
CAS Number
143673-66-9
MDL Number
MFCD00210060
Beilstein Number
82869
PubChem SID
24868402
162239511
PubChem CID
736000

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.141649  H Acceptors
H Donor LogD (pH = 5.5) -0.75430787 
LogD (pH = 7.4) -0.75437677  Log P -0.75430703 
Molar Refractivity 39.0965 cm3 Polarizability 15.37034 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256-262 °C expand Show data source
258-262 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -28.0±2°, c = 1 in H2O expand Show data source
[α]20/D -31.5°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.5% (sum of enantiomers, HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C7H12N2O2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448362 external link
Application
Chiral auxiliary developed by Professor Schöllkopf for the enantioselective synthesis of α-amino acids.1,2,3
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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