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Literature support for carbanions?
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John

Joined: 01 Jul 2005
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Link to postPosted: Fri May 08, 2015 8:30 pmPost subject: Literature support for carbanions? Reply with quote

Hi 

 

For this molecule, C=C(C)C(=O)OCC[N+](=O)[O-] 2571991, JChem/CXCALC 15.5.4 deprotonates the methylene carbon alpha to the nitro group around pH 7.2 (see attached).  I would be interested to know what data you used to parameterize this. Do you have a reference please? 

John

Joined: 01 Jul 2005
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Link to postPosted: Tue May 12, 2015 3:53 amPost subject: any comment from the developers? Reply with quote

I'm sorry to seem impatient, and perhaps you feel we should just ignore nitros, but some drugs have nitros, e.g. NITHIAMIDE and SIVIFENE and this is thus a serious problem for us. No way these should be carbanions.  Can you please check and let us know?

 

Jozsef
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Joined: 25 May 2004
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Link to postPosted: Wed May 13, 2015 11:38 pmPost subject: Reply with quote

Hi,

Thanks for reporting this pKa bug.

Sorry for the week long lack of answer but  unfortunately I received your question only today due to some technical issue.

Based on your feedback an improved version will be released asap, probably on the next week.

The pKa value of a "similar"  molecule and its experimental pKa value is given on the attached figure.

The carbanion species will be present in circa 7% at pH=7.2 according to the predicted pKa value of the molecule you brought  up in this discussion.

 Hoping  we were able to help you.

Jozsi 

 

 

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