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259259-80-8 molecular structure
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1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethan-1-one

ChemBase ID: 143063
Molecular Formular: C32H38CoN2O4
Molecular Mass: 573.58832
Monoisotopic Mass: 573.21635271
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)[C@H]1/N=C\C(=C(/O[Co]O/C(=C(\C=N\[C@H]1c1c(cc(cc1C)C)C)/C(=O)C)/C)\C)\C(=O)C)C
Canonical SMILES:
Cc1cc(C)c(c(c1)C)[C@@H]1/N=C/C(=C(/C)\O[Co]O/C(=C(\C=N/[C@@H]1c1c(C)cc(cc1C)C)/C(=O)C)/C)/C(=O)C
InChI:
InChI=1S/C32H40N2O4.Co/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6;/h11-16,31-32,35,37H,1-10H3;/q;+2/p-2/t31-,32-;/m0./s1
InChIKey:
PHCQQLMRNZRDJA-UEMXOEKYSA-L

Cite this record

CBID:143063 http://www.chembase.cn/molecule-143063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethan-1-one
IUPAC Traditional name
1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethanone
Synonyms
(S,S)-AMAC
(1S,2S)-N,N′-Bis(2-acetyl-3-oxo-2-butenylidene)-1,2-dimesitylethylenediaminato cobalt(II)
(1S,2S)-N,N′-双(2-乙酰-3-氧代-2-亚丁烯基)-1,2-二均三甲苯基乙二胺合钴(II)
CAS Number
259259-80-8
MDL Number
MFCD06797062
PubChem SID
162237286
PubChem CID
11284567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708844 external link Add to cart Please log in.
Data Source Data ID
PubChem 11284567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.646933  H Acceptors
H Donor LogD (pH = 5.5) 5.644822 
LogD (pH = 7.4) 5.654673  Log P 5.6548 
Molar Refractivity 155.899 cm3 Polarizability 61.11089 Å3
Polar Surface Area 77.32 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-246 °C expand Show data source
Optical Rotation
[α]/D -309°, c = 0.1 in chloroform expand Show data source
MSDS Link
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
Empirical Formula (Hill Notation)
C32H38CoN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708844 external link
Packaging
100, 500 mg in glass bottle
Application
Catalyst for:
• Stereoselective preparation of benzylic alcohols via oxidative kinetic resolution of secondary benzylic alcohols with oxygen in presence of alkene1
• Enantioselective borohydride reduction2
• Preparation of β-nitro alcohols from aldehydes and nitroalkanes by stereoselective Henry reaction in presence of amine bases3
• Preparation of optically pure diarylpropanediols via reduction of the corresponding diketones4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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