137521-81-4|Ethyl 3-chloro-4-fluorobenzoate| Ambeed

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Quality Control of [ 137521-81-4 ] Purity: 95% SDS Specification

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Product Details of [ 137521-81-4 ]

CAS No. :	137521-81-4
Formula :	C₉H₈ClFO₂
M.W :	202.61
SMILES Code :	O=C(OCC)C1=CC=C(F)C(Cl)=C1
MDL No. :	MFCD06204341
Boiling Point :	No data available
InChI Key :	NYURFOITSAPYLU-UHFFFAOYSA-N
Pubchem ID :	17733353

Safety of [ 137521-81-4 ]

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

Computational Chemistry of [ 137521-81-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.22
Num. rotatable bonds	3
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	47.5
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.49
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	2.96
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.08
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.	3.24
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	3.1
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.97

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.1
Solubility	0.159 mg/ml ; 0.000786 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.	-3.18
Solubility	0.135 mg/ml ; 0.000668 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	-3.78
Solubility	0.0337 mg/ml ; 0.000166 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.	-5.43 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	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)	1.76

Application In Synthesis of [ 137521-81-4 ]

* 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 [ 137521-81-4 ]

[ 137521-81-4 ] Synthesis Path-Downstream 1~13

1
[ 28394-58-3 ]
[ 137521-81-4 ]

References: [1]Journal of Fluorine Chemistry,1991,vol. 53,p. 301 - 305.

2
[ 108-89-4 ]
[ 137521-81-4 ]
[ 861805-08-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3296 - 3301.

3
[ 288-13-1 ]
[ 137521-81-4 ]
[ 911312-71-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 120℃; for 1.0h;	Reference example 2-1 Ethyl 3-chloro-4-pyrazol-1-ylbenzoate To a suspension of <strong>[137521-81-4]ethyl 3-chloro-4-fluorobenzoate</strong> (0.500 g) and potassium carbonate (0.682 g) in N,N-dimethylformamide (5.0 mL) was added 1H-pyrazole (0.185 g) at room temperature and this mixture was stirred at 120 C for an hour. To the reaction mixture were added water and ethyl acetate. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layer was washed with water and brine, dried over anhydrous magnesium sulfate. After filtration, the filtrate was concentrated under reduced pressure. The obtained crude product was purified by column chromatography on silica gel (eluent:ethyl acetate-hexane) to give ethyl 3-chloro-4-pyrazol-1-ylbenzoate (0.474 g). 1H-NMR(CDCl3) delta ppm: 1.43 (3H, t, J=7.1 Hz), 4.42 (2H, q, J=7.1Hz), 6.50-6.60 (1H, m), 7.74 (1H, d, J=8.3Hz), 7.78 (1H, d, J=1.7Hz), 8.00-8.10 (2H, m), 8.21 (1H, d, J=1.7Hz).

References: [1]Patent: EP1867639,2007,A1 .Location in patent: Page/Page column 49.

4
[ 137521-81-4 ]
4-[2-(3-chloro-4-fluoro-phenyl)-5-piperidin-4-yl-1<i>H</i>-pyrrol-3-yl]-pyridine [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3296 - 3301.

5
[ 137521-81-4 ]
4-[2-(3-chloro-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1<i>H</i>-pyrrol-3-yl]-pyridine [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3296 - 3301.

6
[ 137521-81-4 ]
[ 861805-02-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3296 - 3301.

7
[ 137521-81-4 ]
[ 861804-82-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3296 - 3301.

8
[ 64-17-5 ]
[ 403-16-7 ]
[ 137521-81-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	With toluene-4-sulfonic acid; for 48.0h;Heating / reflux;	To a solution of 3-chloro-4-fluoro-benzoic acid (11.75 g, 67.3 [MMOL)] in [ETOH] was added PTSA (1.2 g) and the resulting mixture was heated under reflux for 2 days. On cooling the mixture was poured into water and the aqueous phase was basified with a solution of NaOH 1 N. The product was extracted with CH2CI2 and the organic phase was dried over [NA2SO4] and concentrated under reduced pressure to give the title compound as an oil (13.08g, 96%); [APCI MS] [M/Z] 203 (MH+).
96%	With toluene-4-sulfonic acid; for 48.0h;Heating / reflux;	To a solution of 3-chloro-4-fluoro-benzoic acid (11.75 g, 67.3 [MMOL)] in EtOH was added PTS (1.2 g) and the resulting mixture was heated under reflux for 2 days. On cooling the mixture was poured into water. The aqueous phase was basified with a solution of [NAOH] 1 N. The product was extracted with [CH2CI2] and the organic phase was dried over [NA2SO4] and concentrated under reduced pressure to give the title compound as an oil (13.08g, 96%); [APCI MS] m/z 203 (MH+).

References: [1]Patent: WO2004/13135,2004,A1 .Location in patent: Page 46.
[2]Patent: WO2004/13138,2004,A2 .Location in patent: Page 21.
[3]Medicinal Chemistry Research,2014,vol. 23,p. 2080 - 2092.

9
[ 863505-08-2 ]
[ 137521-81-4 ]
[ 863505-10-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; In propyl cyanide; at 190℃; for 2.5h;microwave;	The ester required for the preparation of Example 19d was prepared as follows:; Ethyl 3-chloro-4-(3-[(1S)-2-methoxy-1-methylthoxy]-5-[(5-methyl-1H-pyrazol-3- yl) amino]carbonyl}phenoxy)benzoate; Ethyl 3-chloro-4-fluorobenzoate (242 mg, 1.2 manol) was added to a suspension of ter-butyl 3- ( 3-hydroxy-5- [ (1S)-2-methoxy-1-methylethoxy] benzoyl} amino)-5-methyl-1H-pyrazole-1- carboxylate (405 mg, 1 mmol) and potassium carbonate (1 mmol) in butyronitrile (5 rnL). This mixture was placed in a microwave and heated at 190C for 2.5 hours. The reaction mixture was concentrated in vacuo and the residue partitioned between ethyl acetate and water then extracted with ethyl acetate (3 x 25 mL). The organics were dried (MgSO4) and concentrated in vacuo. The crude mixture (420mg, 86%) was used in the next step without further purification.

References: [1]Patent: WO2005/80359,2005,A1 .Location in patent: Page/Page column 116.

10
[ 137521-81-4 ]
[ 219783-75-2 ]

References: [1]Medicinal Chemistry Research,2014,vol. 23,p. 2080 - 2092.

11
[ 137521-81-4 ]
[ 1464794-58-8 ]

References: [1]Medicinal Chemistry Research,2014,vol. 23,p. 2080 - 2092.

12
[ 137521-81-4 ]
[ 911312-89-5 ]

References: [1]Patent: EP1867639,2007,A1 .

13
[ 137521-81-4 ]
[ 911312-77-1 ]

References: [1]Patent: EP1867639,2007,A1 .

Historical Records

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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P321
P322
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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H201	Explosive; mass explosion hazard
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
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H319	Causes serious eye irritation
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 137521-81-4

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CAS No.: 137521-81-4

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Product Details of [ 137521-81-4 ]

Safety of [ 137521-81-4 ]

Computational Chemistry of [ 137521-81-4 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 137521-81-4 ]

[ 137521-81-4 ] Synthesis Path-Downstream 1~13

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Historical Records

Technical Information

Categories

Precautionary Statements-General

Prevention

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