Methyl 2-bromopropionate
Product Information
Molecular Formula
C4H7BrO2
Molecular Weight
167.00
Description
Methyl 2-bromopropionate (CAS# 5445-17-0) is used in the synthesis of poly(ADP-Ribose)polymerase inhibitors derived from benzoxazin-3-one. Also used in the synthesis of 5-HT2C antagonists affecting serotonin levels.
Synonyms
methyl 2-bromopropanoate
IUPAC Name
methyl 2-bromopropanoate
SMILES
CC(C(=O)OC)Br
InChI
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
InChI Key
ACEONLNNWKIPTM-UHFFFAOYSA-N
Boiling Point
143-145 °C
Flash Point
51 °C
Purity
95 %
Density
1.497 g/cm3
Appearance
Clear colourless to slightly yellow liquid
Storage
Flammables area
Refractive Index
1.45
LogP
0.94280
Safety Information
Hazards
H314 H226
Precautionary Statement
P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word
Danger
Computed Properties
XLogP3
1.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
165.96294 g/mol
Monoisotopic Mass
165.96294 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
72.1
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113860522-A | Phosphorus-free fluorescent scale and corrosion inhibitor and preparation method thereof | 2021-11-08 |
| CN-113567601-A | Sugar chain polymer modified microsphere material and preparation method and application thereof | 2021-07-30 |
| CN-113372335-A | Phenylalanine derivative containing 1,2, 4-triazole thioether and preparation method and application thereof | 2021-07-05 |
| CN-113234060-A | Fused heterocyclic pyridine thioglycollic acid derivative and preparation method and application thereof | 2021-04-30 |
| CN-112898290-A | Isoxazole formamido-4 (3H) -quinazolinone derivative and synthesis method and application thereof | 2021-01-29 |
| CN-112778444-A | Method for preparing polyolefin by photoinduced organic catalysis | 2021-01-25 |
| CN-112409552-A | Photo-induced free radical polymerization method | 2020-11-25 |
| CN-112409552-B | Photo-induced free radical polymerization method | 2020-11-25 |
| CN-112409739-A | Carbon nano tube modified polymethyl methacrylate with high thermal stability and preparation method thereof | 2020-11-23 |
| CN-112473403-A | High-oleophobic silicon dioxide modified polyacrylonitrile composite membrane and preparation method thereof | 2020-11-18 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 21635695 | 2011-08-01 | Stereoselectivity and conformational stability of haloalkane dehalogenase DbjA from Bradyrhizobium japonicum USDA110: the effect of pH and temperature | The FEBS journal |
| 21299228 | 2011-04-27 | Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study | Journal of the American Chemical Society |
| 14709081 | 2004-01-14 | Polymer brushes on single-walled carbon nanotubes by atom transfer radical polymerization of n-butyl methacrylate | Journal of the American Chemical Society |
| 12105893 | 2002-07-17 | General method for determination of the activation, deactivation, and initiation rate constants in transition metal-catalyzed atom transfer radical processes | Journal of the American Chemical Society |
| 11182138 | 2001-06-01 | Synthesis of coenzyme A esters of 3alpha,7alpha,12alpha-trihydroxy- and 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acids for the study of beta-oxidation in bile acid biosynthesis | Steroids |
