2040-88-2|2-Bromo-6-chlorophenol| Ambeed

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Quality Control of [ 2040-88-2 ] Purity: 97% SDS Specification

COA

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Product Details of [ 2040-88-2 ]

CAS No. :	2040-88-2
Formula :	C₆H₄BrClO
M.W :	207.45
SMILES Code :	OC1=C(Br)C=CC=C1Cl
MDL No. :	MFCD09907875
Boiling Point :	No data available
InChI Key :	LUECOFFMVWPWDR-UHFFFAOYSA-N
Pubchem ID :	16268

Safety of [ 2040-88-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 2040-88-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	41.18
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	20.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.98
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	2.81
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.81
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.	2.84
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	2.7
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.63

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.39
Solubility	0.0845 mg/ml ; 0.000408 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.	-2.89
Solubility	0.266 mg/ml ; 0.00128 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	-3.3
Solubility	0.105 mg/ml ; 0.000506 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	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	No
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.	-5.57 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	0.0 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)	1.44

Application In Synthesis of [ 2040-88-2 ]

* 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.

Upstream synthesis route of [ 2040-88-2 ]

[ 2040-88-2 ] Synthesis Path-Upstream 1~17

1
[ 95-57-8 ]
[ 3964-56-5 ]
[ 2040-88-2 ]
[ 4526-56-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With N-Bromosuccinimide; thiourea In acetonitrile at 20℃; for 2 h;	General procedure: Reaction conditions: Thiourea (5.1 molpercent, 2 mg, 0.026 mmol) was added to an acetonitrile solution (10 mL) containing NBS (1.15 equiv, 104.4 mg, 0.587 mmol). Anisole (56.3 mg, 0.51 mmol) was added immediately to the resulting stirred solution and allowed to stir at room temperature for 10 min. The reaction was quenched by the addition of 10percent aqueous solution of Na₂S₂O₃ (10 mL) and extracted with ethyl acetate (70 mL). The organic solution was then washed with additional 10percent Na₂S₂O₃ (2 * 10 mL), followed by deionized water (3 * 15 mL) and brine (2 * 10 mL). The organic solution was then dried over anhydrous Na₂SO₄ and the solvent was evaporated in vacuo. The major product of each reaction was isolated by centrifugal thin-layer chromatography using a 2 mm thick silica gel 60GF₂₅₄ coated plate (5percent CH₂Cl₂/hexanes). The products reported herein are known compounds and were characterised by GC-MS, IR, ¹H and ¹³C NMR. Their spectroscopic data are in agreement with those reported in the literature.

References: [1] Tetrahedron, 2017, vol. 73, # 46, p. 6564 - 6572.
[2] Dalton Transactions, 2013, vol. 42, # 33, p. 11926 - 11940.
[3] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506.
[4] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506.
[5] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967.
[6] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967.
[7] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935.

2
[ 95-57-8 ]
[ 2040-88-2 ]

References: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 27, p. 5067 - 5070.
[2] Canadian Journal of Chemistry, 1965, vol. 43, p. 650 - 658.
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 682 - 687.
[4] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264.
[5] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043.

3
[ 95-56-7 ]
[ 2040-88-2 ]

References: [1] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043.
[2] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264.
[3] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264.

4
[ 4526-56-1 ]
[ 95-57-8 ]
[ 2040-88-2 ]

References: [1] European Journal of Organic Chemistry, 1999, # 11, p. 2845 - 2851.
[2] European Journal of Organic Chemistry, 1999, # 11, p. 2845 - 2851.

5
[ 108-95-2 ]
[ 2040-88-2 ]

References: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264.
[2] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043.
[3] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043.
[4] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043.

6
[ 95-57-8 ]
[ 3964-56-5 ]
[ 2040-88-2 ]

References: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 15, p. 1877 - 1878.
[2] Journal of Chemical Research - Part S, 2003, # 9, p. 597 - 598.
[3] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967.
[4] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044.

7
[ 95-57-8 ]
[ 2040-88-2 ]
[ 4526-56-1 ]

References: [1] Bulletin of the Chemical Society of Japan, 1993, vol. 66, # 5, p. 1576 - 1579.

8
[ 95-56-7 ]
[ 695-96-5 ]
[ 2040-88-2 ]