Isopentyl Mesylate - CAS 16156-55-1
Catalog: |
BB056316 |
Product Name: |
Isopentyl Mesylate |
CAS: |
16156-55-1 |
Synonyms: |
3-Methyl-1-butanol 1-Methanesulfonate; 3-Methyl-1-butanol Methanesulfonate; Isopentyl Alcohol Methanesulfonate; Methanesulfonic Acid 3-Methylbutyl Ester |
IUPAC Name: | 3-methylbutyl methanesulfonate |
Description: | Isopentyl Mesylate is used as a reagent in the synthesis of phosphonate derivatives as autotaxin (ATX) inhibitors. |
Molecular Weight: | 166.24 |
Molecular Formula: | C6H14O3S |
Canonical SMILES: | CC(C)CCOS(=O)(=O)C |
InChI: | InChI=1S/C6H14O3S/c1-6(2)4-5-9-10(3,7)8/h6H,4-5H2,1-3H3 |
InChI Key: | CPKOUXPEJOKKNM-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Ethyl Acetate (Slightly) |
Appearance: | Orange Oil |
Storage: | 4°C, Hygroscopic |
References: | Cui, P., et al. Bioorg. Med. Chem. Lett., 17, 1634 (2007). |
GHS Hazard Statement: | H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P317, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2017211011-A1 | Molecules having pesticidal utility, and intermediates, compositions, and processes, related thereto | 20160125 |
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AU-2017211011-B9 | Molecules having pesticidal utility, and intermediates, compositions, and processes, related thereto | 20160125 |
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Complexity: | 164 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.06636548 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.06636548 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 51.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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