[ CAS No. 107947-17-1 ] {[proInfo.proName]}

Name: 107947-17-1|Methyl 3-bromo-4-chlorobenzoate|98%
Brand: Ambeed
SKU: A764867
Price: 17.0 USD
Availability: InStock
Rating: 97 (40 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 107947-17-1

Structure of 107947-17-1 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 107947-17-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 107947-17-1 ]

SDS Specification

Alternatived Products of [ 107947-17-1 ]

Product Details of [ 107947-17-1 ]

CAS No. :	107947-17-1	MDL No. :	MFCD09751943
Formula :	C₈H₆BrClO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLRJXWANIVYEHH-UHFFFAOYSA-N
M.W :	249.49	Pubchem ID :	22352523
Synonyms :

Calculated chemistry of [ 107947-17-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.43
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.94

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 :	0.0669 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.122 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0282 mg/ml ; 0.000113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 107947-17-1 ]

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 [ 107947-17-1 ]

* 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 [ 107947-17-1 ]
Downstream synthetic route of [ 107947-17-1 ]

[ 107947-17-1 ] Synthesis Path-Upstream 1~4

1
[ 107947-17-1 ]
[ 329218-12-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 20, p. 4088 - 4098

2
[ 67-56-1 ]
[ 42860-10-6 ]
[ 107947-17-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	at 80℃; for 17 h;	Example 1313.1[0208] Methyl-3-bromo-4-chlorobenzoate (13.1).; To a round bottom flask containing 3-bromo-4-chlorobenzoic acid (5.0 g, 21.2 mmol) (commercially available from Aldrich, CAS No. 42860-10-6) was added a cold solution of MeOH (60 mL) and sulfuric acid (1.4 mL). The mixture was heated to 80 °C and monitored with TLC. After 17 hours, the reaction was cooled to room <n="87"/>temperature and diluted with water. The aqueous phase was extracted with diethyl ether (3 x 50 mL), and the combined organic layers were dried over anhydrous magnesium sulfate. After filtration, the organic solvent was removed in vacuo to yield white solid 13.1 (5.0 g, 96 percent yield). ¹H NMR (400 MHz, CDCl₃) δ ppm 8.28 (1 H, d, J=2.0 Hz), 7.93 (1 H, m), 7.52 (1 H, d, J= 8.2 Hz), 3.93 (3 H, s).
130 mg	at 70℃;	3-Bromo-4-chlorobenzoic acid (200 mg, 0.849 mmol) was refluxed in the presence of concentrated sulfuric acid (5.49 mg, 0.042 mmol) in methanol (10 mL) at 70 °C for overnight. The reaction was monitored by TLC. After completion of the reaction, the solvent was removed by vacuum, and the compound was purified by column chromatography affording the title compound (130 mg). ¹H NMR (400 MHz, CDCI₃): δ 8.29 (d, 1 H, J = 2.0 Hz), 7.91 (dd, 1 H, J = 2.0 & 8.4 Hz), 7.52 (d, 1 H, J = 8.4 Hz), 3.92 (s, 3H). ESI-MS: 250.9 [M+H]⁺.

Reference： [1] Patent: WO2008/130514, 2008, A1, . Location in patent: Page/Page column 84-85
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9496 - 9508
[3] Patent: WO2013/25805, 2013, A1, . Location in patent: Page/Page column 89
[4] Patent: WO2008/124610, 2008, A1, . Location in patent: Page/Page column 85

3
[ 42860-10-6 ]
[ 4731-65-1 ]
[ 107947-17-1 ]

Reference： [1] Organometallics, 2016, vol. 35, # 19, p. 3406 - 3412

4
[ 1126-46-1 ]
[ 107947-17-1 ]