[ CAS No. 859299-66-4 ] {[proInfo.proName]}

Name: 859299-66-4|Dimethyl 4,5-dibromophthalate|97%
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SKU: A108270
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Quality Control of [ 859299-66-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 859299-66-4 ]

Product Details of [ 859299-66-4 ]

CAS No. :	859299-66-4	MDL No. :	MFCD11617187
Formula :	C₁₀H₈Br₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYUAQOPKHCZEKX-UHFFFAOYSA-N
M.W :	351.98	Pubchem ID :	71669667
Synonyms :

Calculated chemistry of [ 859299-66-4 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.4
TPSA :	52.6 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0412 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0585 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0215 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 859299-66-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 859299-66-4 ]

* 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.

Upstream synthesis route of [ 859299-66-4 ]
Downstream synthetic route of [ 859299-66-4 ]

[ 859299-66-4 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 24063-28-3 ]
[ 859299-66-4 ]

Reference： [1] Chemische Berichte, 1901, vol. 34, p. 2741

[ 859299-66-4 ] Synthesis Path-Downstream 1~44

1
[ 67-56-1 ]
[ 24063-28-3 ]
[ 859299-66-4 ]

Reference： [1]Chemische Berichte,1901,vol. 34,p. 2741

2
[ 859299-66-4 ]
[ 917-58-8 ]
4-bromo-5-methoxy-phthalic acid dimethyl ester [ No CAS ]

Reference： [1]Chemische Berichte,1941,vol. 74,p. 79,94

4
[ 67-56-1 ]
potassium-salt of/the/ 4.5-dibromo-phthalic acid [ No CAS ]
[ 859299-66-4 ]

Reference： [1]Chemische Berichte,1941,vol. 74,p. 79,94

5
[ 74-88-4 ]
silver salt of/the/ 4.5-dibromo-phthalic acid [ No CAS ]
[ 859299-66-4 ]

Reference： [1]Chemische Berichte,1901,vol. 34,p. 2741

6
[ 859299-66-4 ]
[ 858242-85-0 ]

Reference： [1]Chemische Berichte,1941,vol. 74,p. 79,94

7
[ 859299-66-4 ]
[ 123-31-9 ]
[ 162607-23-0 ]
[ 1263049-56-4 ]
[ 1263049-59-7 ]
[ 1263049-54-2 ]
[ 147699-65-8 ]

Reference： [1]Dalton Transactions,2011,vol. 40,p. 393 - 401

8
[ 859299-66-4 ]
[ 162607-23-0 ]
[ 1263049-57-5 ]
[ 1263049-51-9 ]

Reference： [1]Dalton Transactions,2011,vol. 40,p. 393 - 401

9
[ 381218-96-8 ]
[ 859299-66-4 ]
[ 1374792-56-9 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 7672 - 7675

10
[ 554-12-1 ]
[ 859299-66-4 ]
C₁₂H₈Br₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40.5 g	With sodium; In ethanol; at 80℃; for 4h;	S01: The 4.7g (0.21mol) of sodium was slowly added to 50mL (0.48mol) of sodium ethoxide prepared in absolute ethanol; the ethanol was added to 60mL of sodium propionate and 52.8g (0.15mol) 5, 6- dibromo phthalate mixed solution of dimethyl, raised to 80 and stirred for 4 hours to give a pale yellow viscous paste; then use the atmospheric distillation paste methanol , ethanol, methyl propionate was removed, and then subjected to suction filtration residue was washed with petroleum ether to give 40.5g of a pale yellow solid after vacuum drying.

Reference： [1]Patent: CN105693608,2016,A .Location in patent: Paragraph 0085; 0087

11
[ 859299-66-4 ]
5-bromo-2,2-dimethyl-6-phenyl-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

12
[ 859299-66-4 ]
5-(phenoxazine-10-yl)-6-phenyl-2,2-dimethyl-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

13
[ 859299-66-4 ]
2-methyl-5,6-dibromo-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

14
[ 859299-66-4 ]
2,2-dimethyl-5,6-dibromo-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

15
[ 859299-66-4 ]
5-(phenoxazin-10-yl)-6-bromo-2,2-dimethyl-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

16
[ 859299-66-4 ]
5,6-bis(phenoxazin-10-yl)-2,2-dimethyl-1,3-indandione [ No CAS ]

Reference： [1]Patent: CN105693608,2016,A

17
[ 859299-66-4 ]
C₃₈H₂₂N₂O₂ [ No CAS ]

Reference： [1]Patent: CN107337678,2017,A

18
[ 859299-66-4 ]
C₅₀H₃₀N₂O₂ [ No CAS ]

Reference： [1]Patent: CN107337678,2017,A

19
[ 859299-66-4 ]
C₄₈H₂₈N₄O₂ [ No CAS ]

Reference： [1]Patent: CN107337678,2017,A

20
[ 859299-66-4 ]
[ 98-80-6 ]
[ 7111-79-7 ]