[ CAS No. 25109-86-8 ] {[proInfo.proName]}

Name: 25109-86-8|Methyl 2-(2-bromoethyl)benzoate|95%
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SKU: A314035
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3d Animation Molecule Structure of 25109-86-8

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Quality Control of [ 25109-86-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25109-86-8 ]

SDS Specification

Alternatived Products of [ 25109-86-8 ]

Product Details of [ 25109-86-8 ]

CAS No. :	25109-86-8	MDL No. :	MFCD21340317
Formula :	C₁₀H₁₁BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODGOVUCLDAPMKP-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	12496479
Synonyms :

Calculated chemistry of [ 25109-86-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.36
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.065 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0554 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0175 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 25109-86-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 25109-86-8 ]

* 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 [ 25109-86-8 ]
Downstream synthetic route of [ 25109-86-8 ]

[ 25109-86-8 ] Synthesis Path-Upstream 1~5

1
[ 1176904-62-3 ]
[ 25109-86-8 ]

Reference： [1] Tetrahedron, 2009, vol. 65, # 28, p. 5577 - 5587
[2] Patent: US2013/231338, 2013, A1, . Location in patent: Paragraph 0488; 0489; 0490

2
[ 4702-34-5 ]
[ 25109-86-8 ]

Reference： [1] Patent: US2013/231338, 2013, A1,

3
[ 493-05-0 ]
[ 25109-86-8 ]

Reference： [1] Patent: US2013/231338, 2013, A1,

4
[ 42247-75-6 ]
[ 25109-86-8 ]

Reference： [1] Patent: US2013/231338, 2013, A1,

5
[ 1417739-43-5 ]
[ 25109-86-8 ]

Reference： [1] Patent: US2013/231338, 2013, A1,

[ 25109-86-8 ] Synthesis Path-Downstream 1~21

1
[ 25109-86-8 ]
[ 138786-16-0 ]
2-[2-(5-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-tetrazol-2-yl)-ethyl]-benzoic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 1200 - 1209

4
[ 25109-86-8 ]
[ 461383-54-0 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 3079 - 3081

5
[ 25109-86-8 ]
[ 461383-55-1 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 3079 - 3081

6
[ 25109-86-8 ]
[ 1196-38-9 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 3079 - 3081

7
[ 25109-86-8 ]
[ 461383-56-2 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 3079 - 3081

8
[ 25109-86-8 ]
[ 461383-64-2 ]

Reference： [1]Organic Letters,2002,vol. 4,p. 3079 - 3081

9
[ 1176904-62-3 ]
[ 25109-86-8 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium bromide; In acetone; for 5.0h;Inert atmosphere; Reflux;	Methyl 2-(2-Bromoethyl)benzoate To Intermediate 32 (1.95 g, 5.84 mmol) in acetone (10 ml) was added LiBr (1.01 g, 11.68 mmol), and the mixture was heated to reflux for 5 hours under N2 atmosphere. The solvent was removed, and the residue diluted with water, and the products extracted with CH2Cl2. The combined organic layers were washed with brine, and dried over Na2SO4 and concentrated in vacuo. The crude Intermediate 33 (1.38 g) was used for next step without purification. 1H NMR (600 MHz, CDCl3) delta 7.96 (dd, J=1.47, 7.92 Hz, 1H), 7.44-7.51 (m, 1H), 7.28-7.37 (m, 2H), 3.91 (s, 3H), 3.64 (t, J=7.34 Hz, 2H), 3.51 (t, J=7.34 Hz, 2H).

Reference： [1]Tetrahedron,2009,vol. 65,p. 5577 - 5587
[2]Patent: US2013/231338,2013,A1 .Location in patent: Paragraph 0488; 0489; 0490

10
[ 25109-86-8 ]
[ 37891-79-5 ]
[ 1176904-63-4 ]
[ 27326-44-9 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 5577 - 5587

11
[ 25109-86-8 ]
[ 37891-79-5 ]
[ 1176904-64-5 ]
[ 27326-44-9 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 5577 - 5587

12
[ 25109-86-8 ]
[ 37891-79-5 ]
[ 1176904-66-7 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 5577 - 5587

13
[ 41047-90-9 ]
[ 25109-86-8 ]
[ 1376678-62-4 ]

Reference： [1]Chinese Chemical Letters,2012,vol. 23,p. 518 - 520

14
[ 25109-86-8 ]
[ 89-64-5 ]
[ 1451261-98-5 ]

Yield	Reaction Conditions	Operation in experiment
520 mg	With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 16.0h;	Methyl 2-(2-(4-Chloro-2-nitrophenoxy)ethyl)benzoate To a solution of 4-chloro-2-nitrophenol (985 mg, 5.68 mmol) in DMF (10 ml) was added crude Intermediate 33 (1.38 g, 5.68 mmol) and K2CO3 (3.9 g, 28.4 mmol) and the reaction was stirred at 90 C. for 16 hours, diluted with H2O, and the resulting solution was extracted with EtOAc and washed with brine, dried over Na2SO4 and concentrated in vacuo, followed by MPLC purification to yield Intermediate 34 (520 mg, 27% for 2 steps). 1H NMR (600 MHz, CDCl3) delta 7.96 (dd, J=1.17, 7.92 Hz, 1H), 7.79 (d, J=2.64 Hz, 1H), 7.47-7.53 (m, 1H), 7.41-7.46 (m, 2H), 7.33 (td, J=1.17, 7.63 Hz, 1H), 7.07 (d, J=8.80 Hz, 1H), 4.39 (t, J=6.31 Hz, 2H), 3.91 (s, 3H), 3.49 (t, J=6.31 Hz, 2H).

Reference： [1]Patent: US2013/231338,2013,A1 .Location in patent: Paragraph 0491; 0492; 0493

15
[ 4702-34-5 ]
[ 25109-86-8 ]