5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one - CAS 1187055-94-2
Catalog: |
BB076140 |
Product Name: |
5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one |
CAS: |
1187055-94-2 |
Synonyms: |
5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-enone |
IUPAC Name: | 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one |
Description: | 5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is a reactant used in the preparation of kinase inhibitors. |
Molecular Weight: | 236.12 |
Molecular Formula: | C13H21BO3 |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=O)CC(C2)C |
InChI: | InChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3 |
InChI Key: | KQLGMNXGSZJBMG-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 355 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 236.1583747 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 236.1583747 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 35.5Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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