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1217463-44-9 molecular structure
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N-[(1S,2S)-2-[2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamido]cyclohexyl]-2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamide

ChemBase ID: 142712
Molecular Formular: C42H50N2O4
Molecular Mass: 646.8574
Monoisotopic Mass: 646.37705809
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)C(=O)N([C@H]1CCCC[C@@H]1N(C(=O)C(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)O)O)C
Canonical SMILES:
ON([C@H]1CCCC[C@@H]1N(C(=O)C(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)O)C(=O)C(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
InChI:
InChI=1S/C42H50N2O4/c1-25-13-26(2)18-33(17-25)39(34-19-27(3)14-28(4)20-34)41(45)43(47)37-11-9-10-12-38(37)44(48)42(46)40(35-21-29(5)15-30(6)22-35)36-23-31(7)16-32(8)24-36/h13-24,37-40,47-48H,9-12H2,1-8H3/t37-,38-/m0/s1
InChIKey:
UXJIDQVUTGVBNI-UWXQCODUSA-N

Cite this record

CBID:142712 http://www.chembase.cn/molecule-142712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,2S)-2-[2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamido]cyclohexyl]-2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamide
IUPAC Traditional name
N-[(1S,2S)-2-[2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamido]cyclohexyl]-2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamide
Synonyms
(S)-CBHA-DMDA
(1S,2S)-N,N′-Dihydroxy-N,N′-bis(3,5-dimethyldiphenylacetyl)-cyclohexane-diamine
N,N′-(1S,2S)-1,2-cyclohexanediylbis[α-(3,5-dimethylphenyl)-N-hydroxy-3,5-dimethylbenzeneacetamide]
(1S,2S)-N,N′-Dihydroxy-N,N′-bis(bis(3,5-dimethylphenyl)acetyl)-1,2-cyclohexanediamine
(1S,2S)-N,N′-二羟基-N,N′-双(3,5-二甲基二苯基乙酰基)-环己烷-二胺
N,N′-(1S,2S)-1,2-环己二基双[α-(3,5-二甲苯基)-N-羟基-3,5-二甲基苯乙酰胺]
(1S,2S)-N,N′-二羟基-N,N′-双(双(3,5-二甲苯基)乙酰基)-1,2-环己二胺
CAS Number
1217463-44-9
PubChem SID
162236938
PubChem CID
71310779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
700568 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7443495  H Acceptors
H Donor LogD (pH = 5.5) 10.750527 
LogD (pH = 7.4) 10.578373  Log P 10.752987 
Molar Refractivity 195.4812 cm3 Polarizability 74.58211 Å3
Polar Surface Area 81.08 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-190 °C expand Show data source
Optical Rotation
[α]22/D -76°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C42H50N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700568 external link
Application
Ligand used with vanadium for asymmetric epoxidation of allylic alcohols1,2
Packaging
50 mg in glass bottle
Protocols & Applications
Asymmetric Oxidation with CHBA Ligands
Asymmetric Epoxidation of Allylic Alcohols
Asymmetric Epoxidation of Homoallylic Alcohols
Asymmetric Ketone Hydrogenation
Asymmetric Transfer Hydrogenation

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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