[ CAS No. 90721-58-7 ] {[proInfo.proName]}

Name: 90721-58-7|Methyl 2-bromo-5-(bromomethyl)benzoate|95%
Brand: Ambeed
SKU: A157924
Price: 92.0 USD
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Limited Quantity	USD 15-60
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3d Animation Molecule Structure of 90721-58-7

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Quality Control of [ 90721-58-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90721-58-7 ]

SDS Specification

Alternatived Products of [ 90721-58-7 ]

Product Details of [ 90721-58-7 ]

CAS No. :	90721-58-7	MDL No. :	MFCD18398708
Formula :	C₉H₈Br₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRHPDLMVLCHAEP-UHFFFAOYSA-N
M.W :	307.97	Pubchem ID :	60027362
Synonyms :

Calculated chemistry of [ 90721-58-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.26
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0493 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.178 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00833 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Safety of [ 90721-58-7 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 90721-58-7 ]

* 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 [ 90721-58-7 ]
Downstream synthetic route of [ 90721-58-7 ]

[ 90721-58-7 ] Synthesis Path-Upstream 1~2

1
[ 90971-88-3 ]
[ 90721-58-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4416 - 4420

2
[ 90971-88-3 ]
[ 90721-58-7 ]

Reference： [1] Neurochemical Research, 2017, vol. 42, # 6, p. 1823 - 1832

[ 90721-58-7 ] Synthesis Path-Downstream 1~17

Yield	Reaction Conditions	Operation in experiment
		ii 2-Bromo-5-[bromomethyl]benzoic acid, methyl ester The subtitle compound was prepared from the product of step (i) (1.75 g) by the method of example 5 step (i). Purified by chromatography eluding with 15% ethyl acetate in isohexane. Yield 1.9 g. 1H NMR delta (CDCl3) 7.82(d,1H), 7.64(d,1H), 7.36(dd,1H), 4.44(s,2H), 3.94(s,3H).

2
[ 90721-58-7 ]
[ 1187238-21-6 ]
2-bromo-5-bromomethylbenzoic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4416 - 4420

3
[ 90971-88-3 ]
[ 90721-58-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4416 - 4420

4
[ 90721-58-7 ]
[ 1239963-87-1 ]
[ 1239956-64-9 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium carbonate; In acetone; at 20℃; for 1h;	A mixture of 5-(2-(3,4-dichlorophenyl)propan-2-yl)-l-(4-fluoro-3- methoxyphenyl)-lH-imidazole-2-thiol (700 mg, 1.7 mmol, 1.0 eq), methyl 2-bromo-5- (bromomethyl)benzoate (630 mg, 2.0 mmol, 1.2 eq) and potassium carbonate (350 mg, 2.6 mmol, 1.5 eq) in acetone (9 mL) was stirred at room temperature Ih. The solids were filtered and the organics were concentrated and purified (silica, 0 to 60% EtO Ac/Hex) to afford the title compound (900 mg, 83%). MS (EI) m/z 638.9 (MH+).

Reference： [1]Patent: WO2010/93845,2010,A1 .Location in patent: Page/Page column 85-86

5
[ 90721-58-7 ]
[ 560131-41-1 ]
[ 1261638-98-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 7222 - 7225

6
[ 90721-58-7 ]
[ 1239963-49-5 ]