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Quality Control of [ 234082-35-0 ] Purity: 98% SDS Specification

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Product Details of [ 234082-35-0 ]

CAS No. :	234082-35-0
Formula :	C₈H₆ClFO₂
M.W :	188.58
SMILES Code :	ClC1=C(C=CC(=C1)C(=O)OC)F
MDL No. :	MFCD06203675
InChI Key :	RUTYNTBIMOCJMW-UHFFFAOYSA-N
Pubchem ID :	17733354

Safety of [ 234082-35-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 234082-35-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.12
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	42.69
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.3 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.23
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	2.59
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.69
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.	2.94
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	2.75
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.64

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.88
Solubility	0.249 mg/ml ; 0.00132 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.	-2.79
Solubility	0.305 mg/ml ; 0.00162 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	-3.37
Solubility	0.0803 mg/ml ; 0.000426 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.	-5.61 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)	1.6

Application In Synthesis of [ 234082-35-0 ]

* 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 [ 234082-35-0 ]

[ 234082-35-0 ] Synthesis Path-Downstream 1~32

1
[ 234082-35-0 ]
[ 110-85-0 ]
[ 234082-16-7 ]

Yield	Reaction Conditions	Operation in experiment
	With dimethyl sulfoxide; In water; ethyl acetate;	Methyl 3-chloro-4-(piperazin-1-yl)-benzoate Dimethyl sulfoxide (15 ml) was added to 4.5 g of piperazine to prepare a suspension, and 1.1 g of <strong>[234082-35-0]methyl 3-chloro-4-fluorobenzoate</strong> was added to the suspension. The mixture was heated to 80 C., and was stirred for 5 hr. The mixture was then cooled to room temperature. Ethyl acetate (1,000 ml) and 500 ml of water were added thereto. The organic layer was separated, dried over anhydrous magnesium sulfate, and concentrated under the reduced pressure. The residue was purified by column chromatography on silica gel (development system: methylene chloride-methanol=5:1) to prepare 905 mg of the title compound. Physicochemical Properties of Intermediate 31

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2089 - 2108.
[2]Patent: US6451800,2002,B1 .

2
[ 234082-35-0 ]
[ 5382-16-1 ]
[ 247035-32-1 ]

Yield	Reaction Conditions	Operation in experiment
	With dimethyl sulfoxide; In water; ethyl acetate;	Intermediate 46: Methyl 3-chloro-4-(4-hydroxypiperidin-1-yl)benzoate Dimethyl sulfoxide (10 ml) was added to 2.6 g of 4-hydroxypiperidine to prepare a solution. Methyl 3-chloro-4-fluorobenzoate (6.2 g) was added to the solution. The mixture was stirred at 120 C. for 2 hr. The reaction solution was then cooled to room temperature, and poured into 2,000 ml of water, followed by extraction twice with 1,000 ml of ethyl acetate. The combined organic layer was dried over anhydrous magnesium sulfate, and then concentrated under the reduced pressure to prepare 5.8 g of the title compound. Physicochemical Properties of Intermediate 46

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2109 - 2130.
[2]Patent: US6420558,2002,B1 .

3
[ 234082-35-0 ]
(S)-piperidin-3-amine [ No CAS ]
[ 879009-95-7 ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2131 - 2150.

4
[ 234082-35-0 ]
[ 247035-35-4 ]