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Home Halogens Propanoic acid, 3-bromo-2-methyl-, methyl ester

Propanoic acid, 3-bromo-2-methyl-, methyl ester

CAS No.:
20609-71-6
Catalog Number:
AG002AIV
Molecular Formula:
C5H9BrO2
Molecular Weight:
181.0278
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Product Description
Catalog Number:
AG002AIV
Chemical Name:
Propanoic acid, 3-bromo-2-methyl-, methyl ester
CAS Number:
20609-71-6
Molecular Formula:
C5H9BrO2
Molecular Weight:
181.0278
MDL Number:
MFCD00065151
IUPAC Name:
methyl 3-bromo-2-methylpropanoate
InChI:
InChI=1S/C5H9BrO2/c1-4(3-6)5(7)8-2/h4H,3H2,1-2H3
InChI Key:
FKWNAVCXZSQYTA-UHFFFAOYSA-N
SMILES:
CC(C(=O)OC)CBr
Properties
Complexity:
82.5  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.979g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.029g/mol
Monoisotopic Mass:
179.979g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Literature
Title Journal
Focusing mutations into the P. fluorescens esterase binding site increases enantioselectivity more effectively than distant mutations. Chemistry & biology 20050101
Mutations in distant residues moderately increase the enantioselectivity of Pseudomonas fluorescens esterase towards methyl 3bromo-2-methylpropanoate and ethyl 3phenylbutyrate. Chemistry (Weinheim an der Bergstrasse, Germany) 20030509
Properties