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Merck
CN

36615

Dicyanocobyrinic acid heptamethyl ester

≥95.0%

Synonym(s):

Heptamethyl dicyano cobyrinate

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About This Item

Empirical Formula (Hill Notation):
C54H73CoN6O14
CAS Number:
36522-80-2
Molecular Weight:
1089.12
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
329755420
MDL number:
MFCD00192013
Beilstein/REAXYS Number:
1207601

Key Documents

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InChI

1S/C52H73N4O14.2CN.Co/c1-28-43-31(17-20-37(58)65-10)48(3,4)35(54-43)25-34-30(16-19-36(57)64-9)50(6,26-41(62)69-14)46(53-34)29(2)44-32(18-21-38(59)66-11)51(7,27-42(63)70-15)52(8,56-44)47-33(24-40(61)68-13)49(5,45(28)55-47)23-22-39(60)67-12;2*1-2;/h25,30-33,47H,16-24,26-27H2,1-15H3;;;/q-1;;;+1/t30-,31-,32-,33+,47-,49-,50+,51+,52+;;;/m1.../s1

SMILES string

[H][C@]12[C@H](CC(=O)OC)[C@@](C)(CCC(=O)OC)C(N1[Co](C#N)C#N)=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(=O)OC)[C@@H]5CCC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]4CCC(=O)OC)C(C)(C)[C@@H]3CCC(=O)OC

InChI key

CPBDBBXBECBXRW-NTQATXMTSA-N

assay

≥95.0%

mp

124-125 °C (dec.)

storage temp.

2-8°C

General description

Preparation of chloro derivatives of dicyanocobyrinic acid heptamethyl ester (′cobester′) is reported.

Application

Dicyanocobyrinic acid heptamethyl ester may be used in the preparation of (5R,6R)-Coa,Coβ-dicyano-5,6-dihydro-5-hydroxy-heptamethylcob(III)yrinate-c,6-lactone, a derivative of cobyrinic acid heptamethyl ester.

Other Notes

Stable derivative of cobyrinic acid; used e.g. as catalyst for carbon-skeleton rearrangements ; Partial ester hydrolysis and prepn. of derivatives

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
1446797V
1446797

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B. Steiger et al.
Chimia, 45, 32-32 (1991)
Y. Murakami et al.
Chemistry Letters (Jpn), 477-477 (1985)
Y. Murakami et al.
Chemistry Letters (Jpn), 469-469 (1988)
B. Gruning et al.
Helvetica Chimica Acta, 68, 1771-1771 (1985)
H H Inhoffen et al.
Philosophical transactions of the Royal Society of London. Series B, Biological sciences, 273(924), 327-333 (1976-02-05)
Preparations of C10 acetate, trifluoroacetate, and chloro derivatives of dicyanocobyrinic acid heptamethyl ester ('cobester') are described. The nature and properties of intermediates in the synthesis of the 10-chloro derivative are discussed, and the electronic absorption spectra of the products are
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