3-Oxo-1-cyclohexen-1-boronic Acid Pinacol Ester - CAS 1187055-81-7
Catalog: |
BB004234 |
Product Name: |
3-Oxo-1-cyclohexen-1-boronic Acid Pinacol Ester |
CAS: |
1187055-81-7 |
Synonyms: |
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-cyclohex-2-enone; 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one |
IUPAC Name: | 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one |
Description: | 3-Oxo-1-cyclohexen-1-boronic Acid Pinacol Ester (CAS# 1187055-81-7) is used in the preparation of β-secretase inhibitors. |
Molecular Weight: | 222.09 |
Molecular Formula: | C12H19O3B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=O)CCC2 |
InChI: | InChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h8H,5-7H2,1-4H3 |
InChI Key: | GFYZIQQOKLUEAW-UHFFFAOYSA-N |
Storage: | Inert atmosphere, Store in freezer, under -20 °C |
LogP: | 2.29720 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021146370-A1 | Map4k1 inhibitors | 20200115 |
CN-113087700-A | Spirocyclic tetrahydroquinazolines | 20200108 |
US-2021230174-A1 | Spirocyclic tetrahydroquinazolines | 20200108 |
WO-2021139748-A1 | Spirocyclic tetrahydroquinazolines | 20200108 |
WO-2020229398-A1 | (1-alkenyl)-substituted pyrazoles and triazoles as pest control agents | 20190514 |
Complexity: | 328 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.1427246 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.1427246 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 35.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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