3-Acetyl-1-(phenylsulfonyl)pyrrole - CAS 81453-98-7
Catalog: |
BB036654 |
Product Name: |
3-Acetyl-1-(phenylsulfonyl)pyrrole |
CAS: |
81453-98-7 |
Synonyms: |
1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone |
IUPAC Name: | 1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone |
Description: | 3-Acetyl-1-(phenylsulfonyl)pyrrole (CAS# 81453-98-7) is a useful research chemical. |
Molecular Weight: | 249.29 |
Molecular Formula: | C12H11NO3S |
Canonical SMILES: | CC(=O)C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2 |
InChI: | InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3 |
InChI Key: | HTMLKRFQINMFRA-UHFFFAOYSA-N |
Boiling Point: | 435.7 °C at 760 mmHg |
Melting Point: | 89-92 °C |
Purity: | 95 % |
Density: | 1.26 g/cm3 |
Appearance: | Beige crystalline powder |
MDL: | MFCD00067752 |
LogP: | 3.00850 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-10144746-B2 | Bridged bicyclic kallikrein inhibitors | 20150612 |
US-2016362427-A1 | Bridged bicyclic kallikrein inhibitors | 20150612 |
US-2018194780-A1 | Bridged bicyclic kallikrein inhibitors | 20150612 |
US-9815853-B2 | Bridged bicyclic kallikrein inhibitors | 20150612 |
WO-2016201052-A1 | Bridged bicyclic kallikrein inhibitors | 20150612 |
Complexity: | 379 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 249.04596439 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 249.04596439 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 64.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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Pyrroles
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