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Home > Boronic Acids > 1196473-61-6
1196473-61-6 | 5-Pyrimidinecarboxylic acid, 2-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]-, methyl ester
CAS No: 1196473-61-6 Catalog No: AG000PEL MDL No:
Product Description
Catalog Number:
AG000PEL
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]-, methyl ester
CAS Number:
1196473-61-6
Molecular Formula:
C13H11BN2O5
Molecular Weight:
286.0478
IUPAC Name:
ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylate
InChI:
InChI=1S/C14H13BN2O5/c1-2-20-13(18)10-6-16-14(17-7-10)22-11-4-3-9-8-21-15(19)12(9)5-11/h3-7,19H,2,8H2,1H3
InChI Key:
DJEHRDOKXKPPLO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnc(nc1)Oc1ccc2c(c1)B(O)OC2
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.092g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.077g/mol
Monoisotopic Mass:
300.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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