60076-09-7|1-(Chloromethyl)-3-iodobenzene| Ambeed

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Quality Control of [ 60076-09-7 ] Purity: 95% SDS Specification

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Product Details of [ 60076-09-7 ]

CAS No. :	60076-09-7
Formula :	C₇H₆ClI
M.W :	252.48
SMILES Code :	ClCC1=CC(I)=CC=C1
MDL No. :	MFCD11870128
InChI Key :	CWGGDQMRBOFYKS-UHFFFAOYSA-N
Pubchem ID :	13059978

Safety of [ 60076-09-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501
Class:	8
UN#:	3261
Packing Group:	Ⅱ

Computational Chemistry of [ 60076-09-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	48.92
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.25
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.82
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.88
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	3.83
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.78
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.31

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.24
Solubility	0.0146 mg/ml ; 0.0000576 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.52
Solubility	0.0771 mg/ml ; 0.000305 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-4.37
Solubility	0.0107 mg/ml ; 0.0000424 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.13 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.86

Application In Synthesis of [ 60076-09-7 ]

* 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.

Downstream synthetic route of [ 60076-09-7 ]

[ 60076-09-7 ] Synthesis Path-Downstream 1~35

1
[ 57455-06-8 ]
[ 60076-09-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With thionyl chloride; In dichloromethane; at 20℃; for 30h;Reflux;	A solution of 3-iodobenzyi alcohol (600 mg, 2.56 mmol) in DCM (3ml) was treated with thionyl chloride (3 ml, 41.3 mmol) and stirred at ambient temperature for 18h, before addition of further thionyl chloride (1 ml, 13.7 mmol) and heating to reflux for 12h. The cooled solution was basified with 50% NaOH, diluted with water and extracted with DCM, The combined organics were dried over MgS04, filtered and evaporated to afford a clear syrup which crystallises on standing to give 3-iodobenzyl chloride as a white solid (650mg, quant.).
	With thionyl chloride; In toluene; at 60 - 90℃; for 4h;	Reference example 15-1 Preparation for dimethyl (3-iodobenzyl)malonate To a solution of m-iodobenzylalcohol (5.0g, 21.4mmol) in toluene (60ml) was added thionyl chloride (5.5g, 46.2mmol), and the mixture was stirred for 2 hours at 60C. Additional thionyl chloride (3.5g, 29.4mmol) was added thereto and the mixture was further stirred for 2 hours at 90C. The reaction mixture was concentrated under reduced pressure to give a mixture of m-iodobenzyl chloride. To a solution of dimethyl malonate (2.3g, 17.4mmol) in methanol (20ml) was added sodium methoxide/methanol (28%, 3.3g, 17.4mmol), and the mixture was stirred for 2 hours at 60 C. Thereto was added the mixture of m-iodobenzyl chloride in tetrahydrofuran (50ml) at 60C and the mixture was stirred for 2 hours at 60C and for 90 hours at room temperature. The solvent was removed and the residue was diluted with diluted hydrochloric acid and extracted with ethyl acetate. The organic layer was washed with water and an aqueous saturated sodium chloride solution, and dried over magnesium sulfate. The solvent was removed and the residue was purified with silica gel chromatography (hexane:ethyl acetate=8:1→2:1) to give the subject compound (0.98g, 16%).1H NMR (CDCl3, 400 MHz) δ 7.54 - 7.58 (m, 2 H), 7.17 (brd, 1 H, J = 7.9 Hz), 7.02 (brt, 1 H, J = 7.9 Hz), 3.71 (s, 6 H), 3.63 (t, 1 H, J = 7.8 Hz), 3.15 (d, 2 H, J = 7.8 Hz).
	With methanesulfonyl chloride; triethylamine; In dichloromethane; at 20℃; for 2h;	Methanesulfonylchloride (868 pL, 10.7 mmol) is added to a stirred solution of 3-lodo- benzyl alcohol (2.5 g, 11.2 mmol) and triethylamine (3.7 ml, 26.7 mmol) dissolved in dry DCM and the reaction mixture is stirred at room temperature for 2 hours. Water is added, the organic layer is separated and concentrated under reduced pressure toobtain the crude title compound (yield 2.5 g).GO (Method 9): tR = 7.91 mm; Mass spectrum (Eli-): mlz = 252 [M]

References: [1]Patent: WO2011/86085,2011,A1 .Location in patent: Page/Page column 39-40.
[2]Recueil des Travaux Chimiques des Pays-Bas,1923,vol. 42,p. 522.
[3]Patent: EP1386913,2004,A1 .Location in patent: Page 94.
[4]Patent: WO2017/72021,2017,A1 .Location in patent: Page/Page column 76.

2
[ 2044-27-1 ]
[ 60076-09-7 ]
[ 77148-94-8 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;	EXAMPLE 35 2-((3-Iodobenzyl)thio)-1-methylpyridinium chloride A solution of <strong>[60076-09-7]3-iodobenzyl chloride</strong> (2.5 g) and 1-methyl-2-pyridothione (1.25 g) in ethanol (10 ml) was heated at reflux for 6 hours. The solvent was removed by evaporation and the residue was triburated with ether and then with acetone to give a solid which was removed by filtration and dried to give the title compound as a hemihydrate(2.3 g) mp. 192-194 C. (Found: C, 40.8; H, 3.75; N, 3.6. C13 H13 ClINS. 1/2H2 O requires C, 40.4; H, 3.65; N, 3.6%).

References: [1]European Journal of Medicinal Chemistry,1983,vol. 18,p. 277 - 285.
[2]Patent: US4304781,1981,A .

3
[ 60076-09-7 ]
[ 3718-88-5 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1992,vol. 111,p. 22 - 28.

4
[ 60076-09-7 ]
[ 152030-49-4 ]
4-[3-(3-Iodo-benzyloxy)-propyl]-1-trityl-1H-imidazole [ No CAS ]

References: [1]Journal of medicinal chemistry,1996,vol. 39,p. 1220 - 1226.

5
[ 2028-63-9 ]
[ 60076-09-7 ]
[ 218445-67-1 ]
[ 100-51-6 ]
3-{(1R,2R,3S,4R,5R)-4-Benzyloxy-3-[3-(3-hydroxy-but-1-ynyl)-benzyloxy]-6,8-dioxa-bicyclo[3.2.1]oct-2-yloxy}-2,2-dimethyl-propionamide [ No CAS ]

References: [1]Synlett,1998,p. 1085 - 1090.

6
[ 60076-09-7 ]
[ 218445-67-1 ]
[ 100-51-6 ]
3-[(1R,2R,3S,4R,5R)-4-Benzyloxy-3-(3-iodo-benzyloxy)-6,8-dioxa-bicyclo[3.2.1]oct-2-yloxy]-2,2-dimethyl-propionamide [ No CAS ]

References: [1]Synlett,1998,p. 1085 - 1090.

11
[ 874483-75-7 ]
[ 57455-06-8 ]
[ 60076-09-7 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1923,vol. 42,p. 522.

12
[ 2028-63-9 ]
[ 60076-09-7 ]
[ 76-05-1 ]
[ 218445-67-1 ]
benzyl alcohol [ No CAS ]
3-{(1R,2R,3S,4R,5R)-4-Benzyloxy-3-[3-(3-hydroxy-but-1-ynyl)-benzyloxy]-6,8-dioxa-bicyclo[3.2.1]oct-2-yloxy}-2,2-dimethyl-propionamide [ No CAS ]
Trifluoro-acetic acid 3-{3-[(1R,2R,3S,4R,5R)-4-benzyloxy-2-(2-carbamoyl-2-methyl-propoxy)-6,8-dioxa-bicyclo[3.2.1]oct-3-yloxymethyl]-phenyl}-1-methyl-prop-2-ynyl ester [ No CAS ]

References: [1]Synlett,1998,p. 1085 - 1090.

13
[ 60076-09-7 ]
2,3-dimethoxy-N-(piperidin-4-yl)benzamide hydrochloride [ No CAS ]
2,3-dimethoxy-N-[1-(3-iodobenzyl)piperidin-4-yl] benzamide [ No CAS ]

References: [1]Medicinal Chemistry Research,1999,vol. 9,p. 35 - 49.

14
[ 887138-69-4 ]
[ 60076-09-7 ]
[ 887139-21-1 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2512 - 2525.

15
[ 60076-09-7 ]
[ 887139-77-7 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2512 - 2525.

16
[ 60076-09-7 ]
4-[4-([2-(2,4-difluoro-phenyl)-2-hydroxy-3-[1,2,4]triazol-1-yl-propyl]-methyl-amino}-methyl)-phenyl]-2-(3-iodo-benzyl)-2,4-dihydro-[1,2,4]triazol-3-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2512 - 2525.

17
[ 57-88-5 ]
[ 7732-18-5 ]
[ 60076-09-7 ]
m-iodobenzyl cholesteryl ether [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With NaH; In 1,2-dimethoxyethane; benzene cyclohexane;	Cholesterol (568 mg, 1.98 mmol), anhydrous dimethoxyethane (8.0 ml), and NaH (140 mg, 15.8 mmol) were combined in a flame-dried, nitrogen flushed round-bottom flask which was fitted with a reflux condenser. The resulting mixture was stirred for 5 minutes at room temperature before m-iodobenzyl chloride (550 mg, 1.98 mmol) was slowly added with continued stirring. The reaction mixture was refluxed for 6 hours. After the reaction mixture had cooled to room temperature, H2 O (20 ml) was added. The organic layer was extracted with ether (20 ml, 3X). The ether extracts were dried over MgSO4 and the solvent was removed under reduced pressure. The resulting solid residue was dissolved in benzene-hexane (3:7 and purified on a chormatography column of silica gel (53 g silica; benzene-hexane 3:7) to yield m-iodobenzyl cholesteryl ether as a white solid. The m-iodobenzyl cholesteryl ether was recrystallized from acetone (472 mg, 40%, mp 95-96 C.).

References: [1]Patent: US4933157,1990,A .

Yield	Reaction Conditions	Operation in experiment
77%		m-Iodobenzyl chloride was prepared in a like manner. Distillation of the crude product gave a 77% yield of colorless liquid, bp 116-117/1 mm Hg.

19
[ 60076-09-7 ]
1-azidomethyl-3-iodobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium azide; In N,N-dimethyl-formamide; at 20℃; for 2h;	1-Chloromethyl-3-iodo-benzene (2.5 g) and sodium azide (3.2 g, 49.5 mmol) are dissolved in 5 mL of dry N,N-dimethylformamide and the reaction mixture is stirred at room temperature for 2 hours. Water and DCM are added and the organic layer is separated and concentrated under reduced pressure to obtain the crude titlecompound (yield 1 .64 g).GO (Method 9): tR = 8.53 mm; Mass spectrum (Eli-): mlz = 259 [M]
	With sodium azide; In N,N-dimethyl-formamide; at 20℃; for 14h;	The title amine was obtained from 3-iodobenzylchloride (20.00 g, 79.4 mmol), NaN3 (10.30 g, 0.16 mol), Ph3P (21.00 g, 80.07 mmol) and KOH (4.50 g, 80.20 mmol) according to the protocols described in general procedure C.

References: [1]Patent: WO2017/72021,2017,A1 .Location in patent: Page/Page column 76; 77.
[2]Patent: US2008/194650,2008,A1 .Location in patent: Page/Page column 20.

20
[ 60076-09-7 ]
[ 108-59-8 ]
[ 474010-13-4 ]

Yield	Reaction Conditions	Operation in experiment
16%		To a solution of m-iodobenzylalcohol (5.0g, 21.4mmol) in toluene (60ml) was added thionyl chloride (5.5g, 46.2mmol), and the mixture was stirred for 2 hours at 60C. Additional thionyl chloride (3.5g, 29.4mmol) was added thereto and the mixture was further stirred for 2 hours at 90C. The reaction mixture was concentrated under reduced pressure to give a mixture of m-iodobenzyl chloride. To a solution of dimethyl malonate (2.3g, 17.4mmol) in methanol (20ml) was added sodium methoxide/methanol (28%, 3.3g, 17.4mmol), and the mixture was stirred for 2 hours at 60 C. Thereto was added the mixture of m-iodobenzyl chloride in tetrahydrofuran (50ml) at 60C and the mixture was stirred for 2 hours at 60C and for 90 hours at room temperature. The solvent was removed and the residue was diluted with diluted hydrochloric acid and extracted with ethyl acetate. The organic layer was washed with water and an aqueous saturated sodium chloride solution, and dried over magnesium sulfate. The solvent was removed and the residue was purified with silica gel chromatography (hexane:ethyl acetate=8:1→2:1) to give the subject compound (0.98g, 16%).1H NMR (CDCl3, 400 MHz) δ 7.54 - 7.58 (m, 2 H), 7.17 (brd, 1 H, J = 7.9 Hz), 7.02 (brt, 1 H, J = 7.9 Hz), 3.71 (s, 6 H), 3.63 (t, 1 H, J = 7.8 Hz), 3.15 (d, 2 H, J = 7.8 Hz).

References: [1]Patent: EP1386913,2004,A1 .Location in patent: Page 94.

21
[ 156-57-0 ]
[ 60076-09-7 ]
[ 1147093-46-6 ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 1723 - 1726.

22
[ 24964-64-5 ]
[ 60076-09-7 ]
[ 1309459-57-1 ]

References: [1]Organic Letters,2011,vol. 13,p. 3198 - 3201.

23
[ 123-75-1 ]
[ 60076-09-7 ]
[ 884507-44-2 ]

Yield	Reaction Conditions	Operation in experiment
97%	In 1,4-dioxane; for 5h;Reflux;	A soultion of <strong>[60076-09-7]3-iodobenzyl chloride</strong> (100 mg, 0.396 mmol) in 1,4-dioxane (3ml) was treated with pyrrolidine (0.5 ml, 6.02 mmol) and heated to reflux for 5h. The cooled mixture was evaporated to dryness and treated with EtOAc and water. The organics were separated, dried over MgS04, filtered and evaporated to afford l-(3-iodo- benzyl)-pyrrolidine as a clear syrup (110 mg, 97%).

References: [1]Patent: WO2011/86085,2011,A1 .Location in patent: Page/Page column 39-40.

24
[ 79-21-0 ]
[ 64-19-7 ]
[ 60076-09-7 ]
[ 1357918-75-2 ]

References: [1]Journal of Organic Chemistry,2012,vol. 77,p. 1931 - 1938.

25
[ 60076-09-7 ]
[ 1357918-13-8 ]

References: [1]Journal of Organic Chemistry,2012,vol. 77,p. 1931 - 1938.

26
[ 60076-09-7 ]
C₁₄H₁₄ClIO₄S [ No CAS ]

References: [1]Journal of Organic Chemistry,2012,vol. 77,p. 1931 - 1938.

27
[ 1031203-87-8 ]
[ 60076-09-7 ]
[ 1579273-42-9 ]

Yield	Reaction Conditions	Operation in experiment
75%		General procedure: An amount of 2.88mmol of NaH was added to a solution of 0.96mmol of appropriate pyridin-3-carboxamide 28-34 in 12ml of dry DMF. After 1h at 70C or at room temperature (for compounds 4-6, 15, 17, 18 and 21) 1.92mmol of the suitable chloride or bromide was added and the mixture was stirred for 24h at 50C or at room temperature (4-6). After cooling the reaction mixture was concentrated under reduced pressure, treated with water to give a residue which was purified by flash chromatography or by crystallization.

References: [1]European Journal of Medicinal Chemistry,2014,vol. 74,p. 524 - 532.

28
[ 60076-09-7 ]
2-(3-((5-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)benzyl)-6-(1-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethyl)-1H-pyrazol-4-yl)pyridazin-3(2H)-one [ No CAS ]