609-89-2|2,4-Dichloro-6-nitrophenol| Ambeed

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Quality Control of [ 609-89-2 ] Purity: 98% SDS Specification

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Product Details of [ 609-89-2 ]

CAS No. :	609-89-2
Formula :	C₆H₃Cl₂NO₃
M.W :	208.00
SMILES Code :	OC1=C([N+]([O-])=O)C=C(Cl)C=C1Cl
MDL No. :	MFCD00007101
InChI Key :	LYPMXMBQPXPNIQ-UHFFFAOYSA-N
Pubchem ID :	11871

Safety of [ 609-89-2 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H302-H315-H317-H318-H410
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501
Class:	9
UN#:	3077
Packing Group:	Ⅲ

Computational Chemistry of [ 609-89-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	47.31
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	66.05 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.53
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	3.49
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.61
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.	1.48
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	0.54
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.93

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.63
Solubility	0.0485 mg/ml ; 0.000233 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.56
Solubility	0.00573 mg/ml ; 0.0000276 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	-2.44
Solubility	0.752 mg/ml ; 0.00361 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
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	No
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	Yes
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.	-5.09 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	0.0
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)	1.91

Application In Synthesis of [ 609-89-2 ]

* 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 [ 609-89-2 ]

[ 609-89-2 ] Synthesis Path-Downstream 1~35

1
[ 320-72-9 ]
[ 609-89-2 ]

References: [1]American Chemical Journal,1886,vol. 8,p. 98.
Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1886,p. 1441.

2
[ 609-89-2 ]
[ 56-81-5 ]
[ 773-76-2 ]

References: [1]Journal of the Indian Chemical Society,1944,vol. 21,p. 354,356.

3
[ 815-58-7 ]
[ 609-89-2 ]
[ 2224-92-2 ]

References: [1]Collection of Czechoslovak Chemical Communications,1963,vol. 28,p. 3154 - 3158.

4
[ 112-96-9 ]
[ 609-89-2 ]
[ 14571-78-9 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

5
[ 609-89-2 ]
[ 621-29-4 ]
[ 14571-83-6 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

6
[ 609-89-2 ]
[ 104-12-1 ]
[ 14571-81-4 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

7
[ 609-89-2 ]
[ 3320-83-0 ]
[ 14628-75-2 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

8
[ 609-89-2 ]
[ 103-71-9 ]
[ 14571-79-0 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

9
[ 609-89-2 ]
[ 3173-53-3 ]
[ 14571-77-8 ]

References: [1]Patent: US3308018,1967,A .
Chem.Abstr.,1967,vol. 67.
Chem.Abstr.,1967,vol. 67.

10
[ 609-89-2 ]
[ 5959-39-7 ]

Yield	Reaction Conditions	Operation in experiment
	With iron; ammonium chloride; In tetrahydrofuran; ethanol; water; at 90℃;	step 1 Production of 2-amino-4,6-dichlorophenol hydrochloride 2,4-Dichloro-6-nitrophenol (12 g) was dissolved in tetrahydrofuran (40 mL) and ethanol (70 mL) and water (60 mL), ammonium chloride (15.4 g) and iron (16.1 g) were added, and the mixture was stirred with heating at 90 C. The insoluble material was removed by celite filtration, and the filtrate was concentrated and extracted with ethyl acetate. Anhydrous sodium sulfate, silica gel and activated carbon were added to the obtained ethyl acetate layer and the mixture was filtered through celite. The filtrate was concentrated, and the obtained residue was dissolved in ethyl acetate, 4N hydrogen chloride (ethyl acetate solution) was added, and the precipitated solid was collected by filtration to give the title compound (9.30 g) as a gray solid.

References: [1]Tetrahedron,1985,vol. 41,p. 2337 - 2340.
[2]Patent: US2007/197512,2007,A1 .Location in patent: Page/Page column 77.

11
[ 320-72-9 ]
[ 7697-37-2 ]
[ 64-19-7 ]
[ 609-89-2 ]

References: [1]American Chemical Journal,1886,vol. 8,p. 98.
Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1886,p. 1441.

12
[ 609-89-2 ]
[ 40400-13-3 ]
1,5-Dichloro-2-(2-iodo-benzyloxy)-3-nitro-benzene [ No CAS ]

References: [1]Journal of the American Chemical Society,2005,vol. 127,p. 14776 - 14784.

13
[ 609-89-2 ]
[ 105-36-2 ]
C₁₀H₉Cl₂NO₅ [ No CAS ]

References: [1]Journal of Agricultural and Food Chemistry,2006,vol. 54,p. 9843 - 9851.
[2]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 3774 - 3779.

14
[ 609-89-2 ]
[ 98279-11-9 ]

Yield	Reaction Conditions	Operation in experiment
	With carbon disulfide; potassium hydroxide;platinum; In ethanol; ethyl acetate;	Reference Example 8 5,7-Dichloro-2-mercaptobenzoxazole <strong>[609-89-2]4,6-Dichloro-2-nitrophenol</strong> (5 g) was dissolved in a mixture of ethanol (50 ml) and ethyl acetate (100 ml), and platinum on sulfide carbon (0.5 g) was suspended in the solution under inert gas flow. The hydrogen gas was substituted for the atmosphere at 20C, and the suspension was stirred for about 4 hours. The platinum catalyst was removed from the reaction mixture by filtration, and the resultant solution was added with anhydrous ethanol (100 ml), carbon disulfide (50 ml), and potassium hydroxide (1.6 g) successively, and then the mixture was stirred at 60C for about 1 hour. The reaction mixture was cooled to room temperature, and then the solvent was evaporated under reduced pressure. The resultant residue was diluted with appropriate amounts of ethyl acetate and water. The aqueous layer of the solution was adjusted to pH 5 with concentrated hydrochloric acid. The precipitates were collected by filtration, and dried under reduced pressure to obtain the title compound as white solid (4.7 g). 1H-NMR (CDCl3) δ: 7.09 (1H, m), 7.26 (1H, m)

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 3515 - 3523.
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 3015 - 3021.
[3]Patent: EP1134220,2001,A1 .

15
[ 609-89-2 ]
[ 199292-81-4 ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 3515 - 3523.
[2]Journal of Medicinal Chemistry,1998,vol. 41,p. 3015 - 3021.

16
[ 609-89-2 ]
[ 89978-20-1 ]

References: [1]Journal of Agricultural and Food Chemistry,2006,vol. 54,p. 9843 - 9851.

17
[ 609-89-2 ]
[ 869790-47-6 ]

References: [1]Journal of the American Chemical Society,2005,vol. 127,p. 14776 - 14784.

18
[ 609-89-2 ]
2,4-dichloro-6H-dibenz[b,f][1,4]oxazocin-11(12H)-one [ No CAS ]

References: [1]Journal of the American Chemical Society,2005,vol. 127,p. 14776 - 14784.

19
[ 609-89-2 ]
1-(3,5-Dichloro-2-hydroxy-phenyl)-3-(3,4-dichloro-phenyl)-urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 1923 - 1928.

20
[ 609-89-2 ]
4-Hydroxy-3,5-dimethyl-benzenesulfonic acid 2,4-dichloro-6-nitro-phenyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1997,p. 2215 - 2218.

21
[ 609-89-2 ]
N-(3,5-Dichloro-cyclohexyl)-methanesulfonamide [ No CAS ]

References: [1]Liebigs Annalen der Chemie,1994,p. 269 - 276.
[2]Liebigs Annalen der Chemie,1994,p. 269 - 276.
[3]Liebigs Annalen der Chemie,1994,p. 269 - 276.

22
[ 609-89-2 ]
[ 156661-96-0 ]