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136937-03-6(anhydrous) molecular structure
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(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2S,3S)-2,3-dihydroxybutanedioic acid trihydrate

ChemBase ID: 140420
Molecular Formular: C12H28N2O9
Molecular Mass: 344.35872
Monoisotopic Mass: 344.17948049
SMILES and InChIs

SMILES:
C1C[C@H](NC1)[C@@H]1CCCN1.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O.O.O.O
Canonical SMILES:
C1CN[C@@H](C1)[C@@H]1CCCN1.OC(=O)[C@H]([C@@H](C(=O)O)O)O.O.O.O
InChI:
InChI=1S/C8H16N2.C4H6O6.3H2O/c1-3-7(9-5-1)8-4-2-6-10-8;5-1(3(7)8)2(6)4(9)10;;;/h7-10H,1-6H2;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t7-,8-;1-,2-;;;/m00.../s1
InChIKey:
XWLGYXKNZXAYBR-KVNOGXSSSA-N

Cite this record

CBID:140420 http://www.chembase.cn/molecule-140420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine (2S,3S)-2,3-dihydroxybutanedioic acid trihydrate
IUPAC Traditional name
(2S)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine D-tartaric acid trihydrate
Synonyms
(2S,2′S)-2,2′-Bipyrrolidine (2S,3S)-2,3-dihydroxybutanedioate
(S,S)-2,2′-Bipyrrolidine D-tartrate trihydrate
(2S,2′S)-2,2′-二吡咯烷 (2S,3S)-2,3-二羟丁二酸酯
(S,S)-2,2′-二吡咯烷 D-酒石酸酯
CAS Number
136937-03-6(anhydrous)
MDL Number
MFCD11656042
Beilstein Number
5387052
PubChem SID
162234664
PubChem CID
71310414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688746 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.358896  LogD (pH = 7.4) -3.4594226 
Log P 0.3738472  Molar Refractivity 41.8402 cm3
Polarizability 17.072641 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-118 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.5% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Optical Purity
ee: ≥99.5% (GC) expand Show data source
Empirical Formula (Hill Notation)
C8H16N2 · C4H6O6 · 3H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688746 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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