[ CAS No. 1147014-97-8 ]

Name: 1147014-97-8|5-Bromo-2-iodoisopropylbenzene|97%
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SKU: A278089
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Quality Control of [ 1147014-97-8 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1147014-97-8 ]

CAS No. :	1147014-97-8	MDL No. :	MFCD11845959
Formula :	C₉H₁₀BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	324.98 g/mol	Pubchem ID :	50997870
Synonyms :

Calculated chemistry of of [ 1147014-97-8 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.44
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	4.15

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00358 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0254 mg/ml ; 0.0000782 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00326 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Safety of [ 1147014-97-8 ]

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 [ 1147014-97-8 ]

* 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 [ 1147014-97-8 ]
Downstream synthetic route of [ 1147014-97-8 ]

[ 1147014-97-8 ] Synthesis Path-Upstream 1~3

1
[ 19099-54-8 ]
[ 1147014-97-8 ]

Yield	Reaction Conditions	Operation in experiment
10%	With sulfuric acid; bromine; silver sulfate In water at 20℃; for 1 h;	l-Iodo-2-isopropylbenzene (1.5 g, 6.1 mmol) was suspended with silver sulfate (1.0 g, 3.1 mmol), concentrated sulfuric acid (5.5 mL), water (0.6 mL), and bromine (0.3 mL, 6.4 mmol). The triphasic solution was stirred at room temperature for 1 h. The mixture was <n="74"/>poured into ether (150 niL) and water (75 rnL). The solids were filtered and the layers separated. The organic layer was concentrated in vacuo and the residue purified by preparatory HPLC to afford the title compound as a white solid (189 mg, 10percent).[0257] ¹H NMR (500 MHz, DMSO-J₆) δ 1.18 (d, J = 6.8 Hz, 6H), 3.07 (qn, J = 6.8 Hz, IH), 7.15 (dd, J = 8.4, 2.5 Hz, IH), 7.46 (d, J = 2.4 Hz, IH), 7.75 (d, J= SA Hz, IH) 2D NOE (500 MHz, DMSO-J₆): crosspeak between δ 1.18 and 7.46

Reference： [1] Patent: WO2009/55674, 2009, A1, . Location in patent: Page/Page column 72-73

2
[ 81090-34-8 ]
[ 1147014-97-8 ]

Reference： [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 19, p. 3116 - 3127

3
[ 643-28-7 ]
[ 1147014-97-8 ]

Reference： [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 19, p. 3116 - 3127

[ 1147014-97-8 ] Synthesis Path-Downstream 1~8

1
[ 19099-54-8 ]
[ 1147014-97-8 ]

Yield	Reaction Conditions	Operation in experiment
10%	With sulfuric acid; bromine; silver sulfate; In water; at 20℃; for 1h;	l-Iodo-2-isopropylbenzene (1.5 g, 6.1 mmol) was suspended with silver sulfate (1.0 g, 3.1 mmol), concentrated sulfuric acid (5.5 mL), water (0.6 mL), and bromine (0.3 mL, 6.4 mmol). The triphasic solution was stirred at room temperature for 1 h. The mixture was <n="74"/>poured into ether (150 niL) and water (75 rnL). The solids were filtered and the layers separated. The organic layer was concentrated in vacuo and the residue purified by preparatory HPLC to afford the title compound as a white solid (189 mg, 10%).[0257] 1H NMR (500 MHz, DMSO-J6) delta 1.18 (d, J = 6.8 Hz, 6H), 3.07 (qn, J = 6.8 Hz, IH), 7.15 (dd, J = 8.4, 2.5 Hz, IH), 7.46 (d, J = 2.4 Hz, IH), 7.75 (d, J= SA Hz, IH) 2D NOE (500 MHz, DMSO-J6): crosspeak between delta 1.18 and 7.46

Reference： [1]Patent: WO2009/55674,2009,A1 .Location in patent: Page/Page column 72-73

2
[ 1147014-97-8 ]
[ 1147014-68-3 ]
[ 1147014-98-9 ]