1-[3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine - CAS 1621519-58-1
Catalog: |
BB056391 |
Product Name: |
1-[3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine |
CAS: |
1621519-58-1 |
Synonyms: |
1-[3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine; 1-(3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-methylpiperazine; 2-Methoxy-4-(N-methylpiperazin-1-yl)phenylboronic acid pinacol ester; 1-(3-methoxyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-methylpiperazine |
IUPAC Name: | 1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine |
Description: | 1-[3-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine is used in preparation of Pyrrolopyridines as ERBB modulators for treatment and prevention of cancer. |
Molecular Weight: | 332.25 |
Molecular Formula: | C18H29BN2O3 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)N3CCN(CC3)C)OC |
InChI: | InChI=1S/C18H29BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-7-14(13-16(15)22-6)21-11-9-20(5)10-12-21/h7-8,13H,9-12H2,1-6H3 |
InChI Key: | CJGRKPIFIPMJIS-UHFFFAOYSA-N |
References: | Schultz-Fademrecht, C., et al. Eur. Pat. Appl., (2020). |
Complexity: | 422 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 332.227123 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 332.227123 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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