2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonate - CAS 1280210-80-1
Catalog: |
BB006857 |
Product Name: |
2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonate |
CAS: |
1280210-80-1 |
Synonyms: |
benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole; benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole |
IUPAC Name: | benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole |
Description: | 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonate (CAS# 1280210-80-1) is a useful research chemical. |
Molecular Weight: | 345.39 |
Molecular Formula: | C12H15N3O5S2 |
Canonical SMILES: | CS(=O)(=O)N1C=C2CNCC2=N1.C1=CC=C(C=C1)S(=O)(=O)O |
InChI: | InChI=1S/C6H9N3O2S.C6H6O3S/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;7-10(8,9)6-4-2-1-3-5-6/h4,7H,2-3H2,1H3;1-5H,(H,7,8,9) |
InChI Key: | PKMDOTHXIGJTKH-UHFFFAOYSA-N |
Storage: | Inert atmosphere, Room Temperature |
MDL: | MFCD28144046 |
LogP: | 2.71770 |
GHS Hazard Statement: | H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
Precautionary Statement: | P280, P305+P351+P338, and P310 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
AU-2012275637-A1 | Novel crystalline forms of a dipeptidyl peptidase-IV inhibitor | 20110629 |
AU-2012275637-B2 | Novel crystalline forms of a dipeptidyl peptidase-IV inhibitor | 20110629 |
AU-2012275638-A1 | Process for preparing chiral dipeptidyl peptidase-IV inhibitors | 20110629 |
EP-2725905-A1 | Process for preparing chiral dipeptidyl peptidase-iv inhibitors | 20110629 |
EP-2726075-A1 | Novel crystalline forms of a dipeptidyl peptidase-iv inhibitor | 20110629 |
Complexity: | 455 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 345.04531293 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 345.04531293 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 135 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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