944129-07-1 Purity
96%
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The molecular formula is C8H12BN3O2.
The molecular weight is 193.01 g/mol.
The IUPAC name is (2-pyrrolidin-1-ylpyrimidin-5-yl)boronic acid.
The InChI code is InChI=1S/C8H12BN3O2/c13-9(14)7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6,13-14H,1-4H2.
The InChIKey is SNAOVFKQOOJCHK-UHFFFAOYSA-N.
The canonical SMILES notation is B(C1=CN=C(N=C1)N2CCCC2)(O)O.
The CAS number is 955374-13-7.
The hydrogen bond donor count is 2.
The hydrogen bond acceptor count is 5.
Yes, (2-Pyrrolidin-1-ylpyrimidin-5-yl)boronic acid is considered canonicalized.
Reference: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3443 - 3447
* For details of the synthesis route, please refer to the original source to ensure accuracy.