Methyl 2,3-dibromopropionate - CAS 1729-67-5

Catalog:	BB012874
Product Name:	Methyl 2,3-dibromopropionate
CAS:	1729-67-5
Synonyms:	Propanoic acid, 2,3-dibromo-, methyl ester

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 2,3-dibromopropanoate
Description:	Methyl 2,3-dibromopropionate was a reactant for the creation of a library of 27 inhibitors targeting Alzheimer's disease by investigating previously unexplored chem. space surrounding donepezil.
Molecular Weight:	245.90
Molecular Formula:	C4H6Br2O2
Canonical SMILES:	COC(=O)C(CBr)Br
InChI:	InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
InChI Key:	ROXQOUUAPQUMLN-UHFFFAOYSA-N
Boiling Point:	83.0-86.0 ℃ at 10 mmHg
Purity:	≥ 97 %
Density:	1.944 g/mL at 20 ℃
Appearance:	Clear colorless liquid
Storage:	-20 ℃
MDL:	MFCD00017882
LogP:	1.31780

Publication Number	Title	Priority Date
CN-211595671-U	Chiral amino acid apparatus for producing	20191224
US-2021130326-A1	Ras inhibitors	20191104
WO-2021091967-A1	Ras inhibitors	20191104
WO-2020210139-A1	Pyrazolesulfonamides as antitumor agents	20190410
CN-109824646-A	A kind of method of the pure 2- methylol -1,4- benzodioxane of synthesizing optical and its derivative	20190329

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H319 (98.08%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P261, P264, P271, P280, P304+P340, P305+P351+P338, P312, P337+P313, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	84.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.87141
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	243.87345
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7