3-Oxa-6-aza-bicyclo[3.1.1]heptane Tosylate - CAS 1414860-36-8
Catalog: |
BB058433 |
Product Name: |
3-Oxa-6-aza-bicyclo[3.1.1]heptane Tosylate |
CAS: |
1414860-36-8 |
Synonyms: |
3-Oxa-6-azabicyclo[3.1.1]heptane 4-Methylbenzenesulfonate; 3-Oxa-6-azabicyclo[3.1.1]heptane 4-Methylbenzene-1-sulfonic Acid |
IUPAC Name: | 4-methylbenzenesulfonic acid3-oxa-6-azabicyclo[3.1.1]heptane |
Description: | 3-Oxa-6-aza-bicyclo[3.1.1]heptane Tosylate is a useful intermediate in the preparation of 3- oxa- 6- azabicyclo[3.1.1] heptane hydrotosylate; a novel morpholine- based building block. |
Molecular Weight: | 172.02 + (99.13) |
Molecular Formula: | C7H8O3S·C5H9NO |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)O.C1C2COCC1N2 |
InChI: | InChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)101-4-2-7-3-5(1)6-4/h2-5H,1H3,(H,8,9,10)4-6H,1-3H2 |
InChI Key: | LNDVYWDVZUQJSB-UHFFFAOYSA-N |
References: | Walker, D. P., et al. Synthesis, 44, 2859 (2012). |
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 |
Publication Number | Title | Priority Date |
WO-2021127337-A1 | Trpml modulators | 20191219 |
TW-202136219-A | Trpml modulators | 20191219 |
TW-202010740-A | MCL-1 inhibitors | 20180514 |
WO-2019222112-A1 | Mcl-1 inhibitors | 20180514 |
AU-2019269391-A1 | MCL-1 inhibitors | 20180514 |
CA-3099152-A1 | Mcl-1 inhibitors | 20180514 |
US-2020331870-A1 | Mcl-1 inhibitors | 20180514 |
AU-2019269391-B2 | MCL-1 inhibitors | 20180514 |
BR-112020021648-A2 | mcl-1 inhibitors | 20180514 |
EP-3793565-A1 | Mcl-1 inhibitors | 20180514 |
Complexity: | 283 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 271.0878292 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 271.0878292 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 84Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
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