Home Boronic Acids 1104637-58-2
1104637-58-2,MFCD16621460
Catalog No.:AA003HUF
1104637-58-2 | 2-Pyridinylboronic acid MIDA ester
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Technical Information
Catalog Number:
AA003HUF
Chemical Name:
2-Pyridinylboronic acid MIDA ester
CAS Number:
1104637-58-2
Molecular Formula:
C10H11BN2O4
Molecular Weight:
234.0163
MDL Number:
MFCD16621460
IUPAC Name:
5-methyl-1-pyridin-2-yl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
InChI:
InChI=1S/C10H11BN2O4/c1-13-6-9(14)16-11(13,17-10(15)7-13)8-4-2-3-5-12-8/h2-5H,6-7H2,1H3
InChI Key:
JCMMQAGYOWKSFX-UHFFFAOYSA-N
SMILES:
O=C1C[N@+]2([B@-](O1)(OC(=O)C2)c1ccccn1)C
Properties
Computed Properties
 
Complexity:
367  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.081g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.018g/mol
Monoisotopic Mass:
234.081g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

Synonyms
 
2-Pyridinylboronic acid MIDA ester 
1104637-58-2 
JCMMQAGYOWKSFX-UHFFFAOYSA-N 
AKOS016009109 
ZINC169810268 
SC-50413 
6-methyl-2-(pyridin-2-yl)-1,3,6,2-dioxazaborocane- 
4-methyl-8-(pyridin-2-yl)dihydro-4l4,8l4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione 
Literature
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