[ CAS No. 600-05-5 ] 2,3-Dibromopropionic acid

Cat. No.: A847550

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2D 3D

Structure of 600-05-5 * Storage: Sealed in dry,2-8°C

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* Storage: Sealed in dry,2-8°C

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Quality Control of [ 600-05-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 600-05-5 ]

Specification

Alternatived Products of [ 600-05-5 ]

Product Details of [ 600-05-5 ]

CAS No. :	600-05-5	MDL No. :	MFCD00004212
Formula :	C₃H₄Br₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMYAKSMZTVWUJB-UHFFFAOYSA-N
M.W :	231.87	Pubchem ID :	11746
Synonyms :

Calculated chemistry of [ 600-05-5 ] Expand+

Safety of [ 600-05-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H341-H290	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 600-05-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 600-05-5 ]

[ 600-05-5 ] Synthesis Path-Downstream 1~21

1
[ 110-86-1 ]
[ 600-05-5 ]
1-(1-carboxy-vinyl)-pyridinium; bromide [ No CAS ]

Reference： [1]Chemische Berichte,1910,vol. 43,p. 2931

2
[ 67-56-1 ]
[ 600-05-5 ]
[ 1729-67-5 ]

Reference： [1]Anales des la Asociacion Quimica Argentina,vol. 16,p. 50
Chemisches Zentralblatt,1928,vol. 99,p. 2548
[2]Justus Liebigs Annalen der Chemie,1873,vol. 167,p. 224

3
[ 71-23-8 ]
[ 600-05-5 ]
[ 79762-76-8 ]

Reference： [1]Zhurnal Obshchei Khimii,1945,vol. 15,p. 188
Chem.Abstr.,1946,p. 1783
[2]Anales des la Asociacion Quimica Argentina,vol. 16,p. 51
Chemisches Zentralblatt,1928,vol. 99,p. 2548

4
[ 107-10-8 ]
[ 600-05-5 ]
2,3-bis-propylamino-propionic acid [ No CAS ]

Reference： [1]Journal of the Chemical Society,1913,vol. 103,p. 1003

5
[ 5976-47-6 ]
[ 600-05-5 ]
2,3-dibromo-propionic acid-(2-chloro-allyl ester) [ No CAS ]

Reference： [1]Patent: US2221275,1939,

6
[ 5221-17-0 ]
[ 600-05-5 ]

Reference： [1]Chemische Berichte,1875,vol. 8,p. 1099

7
[ 64-17-5 ]
[ 600-05-5 ]
[ 3674-13-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1980,vol. 16,p. 154 - 158
Khimiya Geterotsiklicheskikh Soedinenii,1980,vol. 16,p. 212 - 215
[2]Justus Liebigs Annalen der Chemie,1873,vol. 167,p. 224
[3]Helvetica Chimica Acta,1929,vol. 12,p. 1153

8
[ 96-13-9 ]
[ 600-05-5 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1873,vol. 167,p. 224
[2]Journal fur praktische Chemie (Leipzig 1954),1900,vol. <2>61,p. 222
[3]Journal of general chemistry of the USSR,1962,vol. 32,p. 3361 - 3366
Zhurnal Obshchei Khimii,1962,vol. 32,p. 3425 - 3432

9
[ 600-05-5 ]
[ 78-83-1 ]
[ 80141-44-2 ]

Reference： [1]Zhurnal Obshchei Khimii,1945,vol. 15,p. 188
Chem.Abstr.,1946,p. 1783

10
[ 600-05-5 ]
[ 96-41-3 ]
[ 151262-69-0 ]

Reference： [1]Zhurnal Obshchei Khimii,1945,vol. 15,p. 639,640
Chem.Abstr.,1946,p. 5697

11
[ 600-05-5 ]
[ 124-41-4 ]
[ 29749-76-6 ]

Reference： [1]Journal of the Chemical Society,1942,p. 521

12
[ 600-05-5 ]
[ 124-41-4 ]
[ 6214-29-5 ]

Reference： [1]Journal of the Chemical Society,1947,p. 1033
[2]Journal of the Chemical Society,1947,p. 1033

13
[ 600-05-5 ]
[ 515-94-6 ]

Reference： [1]Journal of the Chemical Society,1910,vol. 97,p. 1319
[2]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1894,vol. 19,p. 314
[3]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1909,vol. 59,p. 147

14
[ 600-05-5 ]
[ 515-94-6 ]
[ 632-12-2 ]

Reference： [1]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1909,vol. 59,p. 147

15
[ 600-05-5 ]
[ 632-12-2 ]

Reference： [1]Biochemische Zeitschrift,1907,vol. 3,p. 119
Chemisches Zentralblatt,1907,vol. 78,p. 1029

16
[ 600-05-5 ]
[ 473-81-4 ]

Reference： [1]Chemische Berichte,1885,vol. 18,p. 226,846 Anm.

17
[ 600-05-5 ]
[ 473-81-4 ]

Reference： [1]Helvetica Chimica Acta,1924,vol. 7,p. 930

18
[ 600-05-5 ]
[ 17617-04-8 ]

Reference： [1]Patent: DE946709,1956,

19
[ 600-05-5 ]
[ 69135-02-0 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1935,vol. 54,p. 201,604

20
[ 600-05-5 ]
[ 10443-65-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium hydroxide; In water;	Step A Synthesis of 2-bromo-2-propenoic acid as an intermediate A stirred solution of 84.9 grams (0.366 mole) of <strong>[600-05-5]2,3-dibromopropionic acid</strong> in an appropriate amount of water was cooled to 0+-5. To this was added dropwise 184 ml of aqueous 2N sodium hydroxide at such a rate that the reaction mixture temperature did not exceed 10. An additional 184 ml of aqueous 2N sodium hydroxide was added dropwise. Upon completion of addition, the reaction mixture was allowed to warm to ambient temperature where it was stirred for one hour. The clear reaction mixture was acidified with 47 ml of concentrated hydrochloric acid and extracted with three portions of 400 ml each of diethyl ether. The combined extracts were dried with magnesium sulfate and filtered. The filtrate was concentrated under reduced pressure to give a solid residue. The solid was recrystallized from hexane to give 41.6 grams of 2-bromo-2-propenoic acid; mp 69.5-71.5.

Reference： [1]Organic Letters,2007,vol. 9,p. 4607 - 4610
[2]Journal of labelled compounds and radiopharmaceuticals,2007,vol. 50,p. 444 - 445
[3]Chemische Berichte,1885,vol. 18,p. 243
[4]Justus Liebigs Annalen der Chemie,1874,vol. 171,p. 341
[5]Journal of the Chemical Society,1910,vol. 97,p. 1567
[6]Journal of the Chemical Society,1910,vol. 97,p. 1567
[7]Justus Liebigs Annalen der Chemie,1905,vol. 342,p. 128
[8]Journal of general chemistry of the USSR,1962,vol. 32,p. 3361 - 3366
Zhurnal Obshchei Khimii,1962,vol. 32,p. 3425 - 3432
[9]Russian Journal of General Chemistry,2005,vol. 75,p. 1889 - 1894
[10]Patent: US327,1987,H1

21
[ 600-05-5 ]
[ 6220-25-3 ]

Reference： [1]Chemical Abstracts,1960,p. 24,378
[2]Liebigs Annalen der Chemie,1980,p. 416 - 424

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Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.05
TPSA :	37.3 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.22

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Log S (ESOL) :	-2.01
Solubility :	2.24 mg/ml ; 0.00966 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.97 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	8.84 mg/ml ; 0.0381 mol/l
Class :	Soluble

[ CAS No. 600-05-5 ] 2,3-Dibromopropionic acid

Quality Control of [ 600-05-5 ]

Related Doc. of [ 600-05-5 ]

Product Details of [ 600-05-5 ]

Calculated chemistry of [ 600-05-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 600-05-5 ]

Application In Synthesis of [ 600-05-5 ]

[ 600-05-5 ] Synthesis Path-Downstream 1~21

Technical Information