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36615

Sigma-Aldrich

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
Beilstein:
1207601
MDL number:
MFCD00192013
UNSPSC Code:
12352100
PubChem Substance ID:
329755420
NACRES:
NA.22

Assay

≥95.0%

mp

124-125 °C (dec.)

storage temp.

2-8°C

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

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

InChI key

CPBDBBXBECBXRW-NTQATXMTSA-N

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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

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Y. Murakami et al.
Chemistry Letters (Jpn), 469-469 (1988)
Y. Murakami et al.
Chemistry Letters (Jpn), 477-477 (1985)
B. Steiger et al.
Chimia, 45, 32-32 (1991)
Susan M Chemaly et al.
Inorganic chemistry, 50(18), 8700-8718 (2011-08-20)
A stable yellow derivative of cobyrinic acid heptamethyl ester, (5R,6R)-Coα,Coβ-dicyano-5,6-dihydro-5-hydroxy-heptamethylcob(III)yrinate-c,6-lactone (DCSYCbs), was prepared from dicyanocobyrinic acid heptamethyl ester (DCCbs). The C5 carbon is oxidized and the c side chain cyclized to form a lactone at C6; the 13 atom, 14
B. Gruning et al.
Helvetica Chimica Acta, 68, 1771-1771 (1985)
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