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1217449-15-4 molecular structure
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bis((2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine); oxalic acid

ChemBase ID: 142945
Molecular Formular: C18H34N4O4
Molecular Mass: 370.48696
Monoisotopic Mass: 370.25800559
SMILES and InChIs

SMILES:
C1C[C@@H](NC1)[C@@H]1CCCN1.C1C[C@@H](NC1)[C@@H]1CCCN1.C(=O)(C(=O)O)O
Canonical SMILES:
C1CN[C@@H](C1)[C@H]1CCCN1.C1CN[C@@H](C1)[C@H]1CCCN1.OC(=O)C(=O)O
InChI:
InChI=1S/2C8H16N2.C2H2O4/c2*1-3-7(9-5-1)8-4-2-6-10-8;3-1(4)2(5)6/h2*7-10H,1-6H2;(H,3,4)(H,5,6)/t2*7-,8+;
InChIKey:
VSBQBHKEKBYWIP-BMROQPAASA-N

Cite this record

CBID:142945 http://www.chembase.cn/molecule-142945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine); oxalic acid
IUPAC Traditional name
bis((2R)-2-[(2S)-pyrrolidin-2-yl]pyrrolidine); oxalic acid
Synonyms
(R*,S*)-2,2′-Bipyrrolidine sesquioxalate salt
meso-2,2′-Bipyrrolidine sesquioxalate salt
(R*,S*)-2,2′-二吡咯烷 倍半草酸盐
内消旋-2,2′-二吡咯烷 倍半草酸盐
CAS Number
1217449-15-4
MDL Number
MFCD15144819
PubChem SID
162237171
PubChem CID
71310825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712116 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310825 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

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
3 expand Show data source
Risk Statements
36/37/38 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-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.5% (GC) expand Show data source
98% expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C8H16N2 · C3H3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712116 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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