2-(Acetoxymethyl)-3-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)phenylboronic Acid Pinacol Ester - CAS 1346676-30-9
Catalog: |
BB007987 |
Product Name: |
2-(Acetoxymethyl)-3-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)phenylboronic Acid Pinacol Ester |
CAS: |
1346676-30-9 |
Synonyms: |
acetic acid [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-10-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl ester; [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-10-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate |
IUPAC Name: | [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate |
Description: | 2-(Acetoxymethyl)-3-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)phenylboronic Acid Pinacol Ester (CAS# 1346676-30-9 ) is a useful research chemical. |
Molecular Weight: | 478.39 |
Molecular Formula: | C27H35N2O5B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)N3CCN4C5=C(CC(C5)(C)C)C=C4C3=O)COC(=O)C |
InChI: | InChI=1S/C27H35BN2O5/c1-17(31)33-16-19-20(28-34-26(4,5)27(6,7)35-28)9-8-10-21(19)30-12-11-29-22(24(30)32)13-18-14-25(2,3)15-23(18)29/h8-10,13H,11-12,14-16H2,1-7H3 |
InChI Key: | AWXNPZGFWJJEAZ-UHFFFAOYSA-N |
LogP: | 3.70060 |
Publication Number | Title | Priority Date |
EP-2773639-B1 | Alkylated piperazine compounds as inhibitors of btk activity | 20111103 |
US-2013116245-A1 | Alkylated piperazine compounds | 20111103 |
US-2014221365-A1 | Alkylated piperazine compounds | 20111103 |
US-2015094302-A1 | Alkylated piperazine compounds | 20111103 |
US-8729072-B2 | Alkylated piperazine compounds | 20111103 |
Complexity: | 845 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 478.2639024 |
Formal Charge: | 0 |
Heavy Atom Count: | 35 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 478.2639024 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 70 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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