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1228077-94-8 molecular structure
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2-methyl-6-{[(2R)-2-[(2R)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride

ChemBase ID: 142941
Molecular Formular: C22H34Cl4N4
Molecular Mass: 496.34416
Monoisotopic Mass: 494.15375783
SMILES and InChIs

SMILES:
Cc1cccc(n1)CN1CCC[C@@H]1[C@H]1CCCN1Cc1cccc(n1)C.Cl.Cl.Cl.Cl
Canonical SMILES:
Cc1cccc(n1)CN1CCC[C@@H]1[C@H]1CCCN1Cc1cccc(n1)C.Cl.Cl.Cl.Cl
InChI:
InChI=1S/C22H30N4.4ClH/c1-17-7-3-9-19(23-17)15-25-13-5-11-21(25)22-12-6-14-26(22)16-20-10-4-8-18(2)24-20;;;;/h3-4,7-10,21-22H,5-6,11-16H2,1-2H3;4*1H/t21-,22-;;;;/m1..../s1
InChIKey:
ZWSAWWIIHCCUJE-KGRCRCTKSA-N

Cite this record

CBID:142941 http://www.chembase.cn/molecule-142941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-{[(2R)-2-[(2R)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride
IUPAC Traditional name
2-methyl-6-{[(2R)-2-[(2R)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl}pyridine tetrahydrochloride
Synonyms
(R,R)-6-Me2-BPBP tetrahydrochloride
2,2′-[(2R,2′R)-[2,2′-Bipyrrolidine]-1,1′-diylbis(methylene)]bis[6-methylpyridine] tetrahydrochloride
(2R,2′R)-1,1′-Bis(6-methyl-2-pyridinylmethyl)-2,2′-bipyrrolidine tetrahydrochloride
(R,R)-6-Me2-BPBP 四盐酸盐
2,2′-[(2R,2′R)-[2,2′-二吡咯烷]-1,1′-二基双(亚甲基)]双[6-甲基吡啶] 四盐酸盐
(2R,2′R)-1,1′-双(6-甲基-2-吡啶基甲基)-2,2′-二吡咯烷 四盐酸盐
CAS Number
1228077-94-8
MDL Number
MFCD16621414
PubChem SID
162237167
PubChem CID
71310824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712337 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -0.6750646 
LogD (pH = 7.4) 1.1408098  Log P 2.5792286 
Molar Refractivity 105.4796 cm3 Polarizability 41.697033 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +10.0±1.0°, c = 1 in H2O 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
Purity
≥95.5% (HPLC) expand Show data source
95.5-104.5% (AT) expand Show data source
96% expand Show data source
Empirical Formula (Hill Notation)
C22H30N4 · 4HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712337 external link
Application
Ligand for iron complexes - for the asymmetric olefin cis-dihydroxylation with very high ee1.
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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