[ CAS No. 1155371-47-3 ] {[proInfo.proName]}

Name: 1155371-47-3|1-Iodo-5-isopropyl-2,4-dimethoxybenzene|95%
Brand: Ambeed
SKU: A178822
Price: 42.0 USD
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3d Animation Molecule Structure of 1155371-47-3

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Quality Control of [ 1155371-47-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1155371-47-3 ]

SDS Specification

Alternatived Products of [ 1155371-47-3 ]

Product Details of [ 1155371-47-3 ]

CAS No. :	1155371-47-3	MDL No. :	MFCD31568528
Formula :	C₁₁H₁₅IO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBTLWHYKYLZHKG-UHFFFAOYSA-N
M.W :	306.14	Pubchem ID :	68900806
Synonyms :

Calculated chemistry of [ 1155371-47-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.72
TPSA :	18.46 Å²

Pharmacokinetics

GI absorption :	High
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0217 mg/ml ; 0.0000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0589 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0119 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 1155371-47-3 ]

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

Application In Synthesis of [ 1155371-47-3 ]

* 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 [ 1155371-47-3 ]
Downstream synthetic route of [ 1155371-47-3 ]

[ 1155371-47-3 ] Synthesis Path-Upstream 1~1

1
[ 1155371-46-2 ]
[ 1155371-47-3 ]

Yield	Reaction Conditions	Operation in experiment
53%	Stage #1: With tert.-butyl lithium In diethyl ether at -78℃; for 0.75 h; Stage #2: With iodine In diethyl ether at -78 - 20℃; for 1 h;	A solution of 1-bromo-5-isopropyl-2,4-dimethoxybenzene (0.396 g, 1.53 mmol) in dry diethylether (3 mL) was cooled to -78°C. t-Bul\\ (1 mL, 1.7 M) was added dropwise and the mixture stirred at -78°C for 45 minutes. A solution of I₂ (0.391 g, 1.54 mmol) in ether (3 mL) was added in one portion and the temperature maintained at -78⁰C for 1 hour, and then heated to room temperature. The reaction mixture was washed with a solution of 25percent NaS₂O₃ to remove excess iodine. The organic phase was isolated, dried (MgSO₄), and evaporated. The residue was purified by column chromatography using 10percent EtOAc in heptane as eluent. The title compound (0.249 g, 53percent) was isolated as a white solid. NMR (DMSO-CZ₆): δ 7.41 (s, 1 H), 6.64 (s, 1 H), 3.76 (s, 3H), 3.72 (s, 3H), 3.10 (m, 1H), 1.11 (d, 6H).

Reference： [1] Patent: WO2009/66060, 2009, A2, . Location in patent: Page/Page column 100; 102

[ 1155371-47-3 ] Synthesis Path-Downstream 1~31

1
[ 1155371-47-3 ]
[ 1066-54-2 ]
[ 1155371-48-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	With copper(l) iodide; triethylamine;bis-triphenylphosphine-palladium(II) chloride;Heating / reflux;	A suspension of <strong>[1155371-47-3]1-iodo-5-isopropyl-2,4-dimethoxybenzene</strong> (344 mg, 1.12 mmol) in freshly distilled Et3N in a screwcap vial was added Pd(PPh3)2CI2 (48 mg), CuI (68 mg, 0.36 mmol), and trimethylsilyiacetylene (0.8 ml, 5.66 mmol). The mixture was stirred at reflux overnight. The vial was then cooled to room temperature and the reaction mixture diluted with diethylether, and the organic phase was washed with a saturated solution of NH4CI and then with a saturated solution of NaHCO3. The organic phase was dried (MgSO4) and evaporated. The residue was purified by column chromatography using 5% EtOAc in petrol ether as eluent. The title compound (219 mg, 70%) was isolated as a solid. NMR (DMSO-c/e): delta 7.09 (s, 1 H), 6.61 (s, 1 H), 3.85 (s, 3H), 3.83 (s, 3H), 3.11 (m, 1 H), 1.11 (d, 6H), 0.198 (s, 9H).

Reference： [1]Patent: WO2009/66060,2009,A2 .Location in patent: Page/Page column 100; 103

2
[ 1155371-46-2 ]
[ 1155371-47-3 ]

Yield	Reaction Conditions	Operation in experiment
53%		A solution of 1-bromo-5-isopropyl-2,4-dimethoxybenzene (0.396 g, 1.53 mmol) in dry diethylether (3 mL) was cooled to -78C. t-Bul (1 mL, 1.7 M) was added dropwise and the mixture stirred at -78C for 45 minutes. A solution of I2 (0.391 g, 1.54 mmol) in ether (3 mL) was added in one portion and the temperature maintained at -780C for 1 hour, and then heated to room temperature. The reaction mixture was washed with a solution of 25% NaS2O3 to remove excess iodine. The organic phase was isolated, dried (MgSO4), and evaporated. The residue was purified by column chromatography using 10% EtOAc in heptane as eluent. The title compound (0.249 g, 53%) was isolated as a white solid. NMR (DMSO-CZ6): delta 7.41 (s, 1 H), 6.64 (s, 1 H), 3.76 (s, 3H), 3.72 (s, 3H), 3.10 (m, 1H), 1.11 (d, 6H).

Reference： [1]Patent: WO2009/66060,2009,A2 .Location in patent: Page/Page column 100; 102

3
[ 17736-45-7 ]
[ 1155371-47-3 ]