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Chemical Structure| 445-13-6 Chemical Structure| 445-13-6

Structure of 445-13-6

Chemical Structure| 445-13-6

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CAS No.: 445-13-6

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Product Details of [ 445-13-6 ]

CAS No. :445-13-6
Formula : C7H5ClF3N
M.W : 195.57
SMILES Code : NC1=CC=C(C(F)(F)F)C(Cl)=C1
MDL No. :MFCD00278479
Boiling Point : No data available
InChI Key :KZAMRRANXJVDCD-UHFFFAOYSA-N
Pubchem ID :67962

Safety of [ 445-13-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H317-H319
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 445-13-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 40.86
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.65
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.75
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

4.1
Log Po/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.

3.15
Log Po/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

2.77
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.88

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.09
Solubility 0.159 mg/ml ; 0.000815 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.

-2.95
Solubility 0.219 mg/ml ; 0.00112 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

-3.54
Solubility 0.0558 mg/ml ; 0.000285 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.

-5.54 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

 2.0
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

1.0 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)

 1.24

Application In Synthesis of [ 445-13-6 ]

* 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 [ 445-13-6 ]

[ 445-13-6 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 7587-89-5 ]
  • [ 445-13-6 ]
  • 2
  • [ 445-13-6 ]
  • [ 546434-30-4 ]
  • 3
  • [ 2401-85-6 ]
  • [ 445-13-6 ]
  • [ 68105-69-1 ]
  • 4
  • [ 654-55-7 ]
  • [ 445-13-6 ]
  • [ 72781-79-4 ]
  • 5
  • [ 445-13-6 ]
  • [ 2375-97-5 ]
  • [ 72773-12-7 ]
  • 6
  • [ 445-13-6 ]
  • [ 27738-96-1 ]
  • [ 35631-27-7 ]
  • [ 39886-32-3 ]
  • 7
  • [ 445-13-6 ]
  • [ 39893-50-0 ]
  • [ 23794-99-2 ]
  • 8
  • [ 75-63-8 ]
  • [ 108-42-9 ]
  • [ 445-14-7 ]
  • [ 445-13-6 ]
  • [ 432-21-3 ]
  • 9
  • [ 445-13-6 ]
  • [ 108-24-7 ]
  • [ 546434-30-4 ]
  • 10
  • [ 445-13-6 ]
  • [ 742097-64-9 ]
  • thiazole-4-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]
  • 11
  • [ 445-13-6 ]
  • pyridine-2-carboxylic acid (4-isothiocyanato-phenyl)-amide [ No CAS ]
  • pyridine-2-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]
  • 12
  • [ 445-13-6 ]
  • oxazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide [ No CAS ]
  • oxazole-4-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]
  • 13
  • [ 151504-80-2 ]
  • [ 445-13-6 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; In water; at 55℃; for 3h;Green chemistry; General procedure: To the corresponding nitro aromatic compound (1 mmol) in3mL water, 40 mg catalyst was added and the suspension wasstirred vigorously at ambient temperature. Subsequently, 2 mmolNaBH4 was added and the mixture heated to 55 C. Afterwards, theprogress of reduction process was monitored using thin layerchromatography until the complete reduction of nitro groups. After the reduction reaction completed, the catalyst was removed withan external magnet and washed with ethanol. The products werepurified by a short column chromatography over silica gel to obtainthe corresponding compounds in high purity. 1H NMR spectra andcomparison of melting points to authentic samples were used forrecognizing of the reaction products.
  • 14
  • [ 61982-14-7 ]
  • [ 445-13-6 ]
  • [ 929910-69-0 ]
  • 15
  • [ 1006962-20-4 ]
  • [ 445-13-6 ]
  • 2-methyl-4-nitro-2<i>H</i>-pyrazole-3-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]
  • 16
  • potassium 1H-[1,2,4]triazole-3-selenoxide [ No CAS ]
  • [ 445-13-6 ]
  • [ 873576-69-3 ]
  • 17
  • [ 445-13-6 ]
  • [ 105-56-6 ]
  • <i>N</i>-(3-chloro-4-trifluoromethyl-phenyl)-2-cyano-acetamide [ No CAS ]
  • 18
  • [ 951134-40-0 ]
  • [ 445-13-6 ]
  • Example 45 [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% Example 45 N4-(3-Chloro-4-trifluoromethyl-phenyl)-N2,N2-dimethyl-7-(3-trifluoro-methyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine The title compound was synthesized like Example 39 with modifications to Step C as follows: Step C. A mixture of [4-chloro-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido-[4,5-d]azepin-2-yl]-dimethyl-amine (50 mg, 0.14 mmol), 3-chloro-4-trifluoro-methylaniline (40 mg, 0.20 mmol), and p-toluenesulfonic acid (51 mg, 0.27 mmol) in toluene (2 mL) was heated in a sealed tube at 120 C. for 18 h. The mixture was cooled, diluted with satd. aq. NaHCO3, and extracted with CH2Cl2. The organic layer was dried (MgSO4) and concentrated. The residue was purified (FCC) to give the title compound (55 mg, 78%). MS (ESI): mass calcd. for C23H21ClF6N6, 530.14; m/z found, 531.8 [M+H]+. 1H NMR (CD3OD): 8.43-8.40 (m, 1H), 8.25 (d, J=1.9 Hz, 1H), 8.08-7.98 (m, 1H), 7.66-7.62 (m, 1H), 7.57 (d, J=8.8 Hz, 1H), 7.11-7.08 (m, 1H), 3.45-3.39 (m, 4H), 3.33-3.31 (m, 1H), 3.13 (s, 6H), 3.06-3.03 (m, 2H), 2.97-2.93 (m, 2H).
  • 19
  • C11H11N3O2 [ No CAS ]
  • [ 445-13-6 ]
  • C18H14F3ClN4O [ No CAS ]
  • 20
  • C11H11N3O2 [ No CAS ]
  • [ 445-13-6 ]
  • C18H14ClF3N4O [ No CAS ]
  • 21
  • C15H13N3O2 [ No CAS ]
  • [ 445-13-6 ]
  • C22H16ClF3N4O [ No CAS ]
  • 22
  • C9H9N5O2 [ No CAS ]
  • [ 445-13-6 ]
  • C16H12ClF3N6O [ No CAS ]
  • 23
  • [ 445-13-6 ]
  • 5-amino-3-methyl-isoxazole-4-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]
  • 24
  • [ 445-13-6 ]
  • 2-cyano-3-ethoxy-but-2-enoic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]
  • 25
  • [ 445-13-6 ]
  • 3-methyl-5-[(pyridin-4-ylmethylene)-amino]-isoxazole-4-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]
  • 26
  • [ 445-13-6 ]
  • 3-methyl-5-[(pyridin-4-ylmethyl)-amino]-isoxazole-4-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]
  • 28
  • [ 445-13-6 ]
  • [ 35375-74-7 ]
  • 29
  • [ 445-13-6 ]
  • [ 157590-59-5 ]
  • 30
  • [ 445-13-6 ]
  • [ 153505-38-5 ]
  • 31
  • [ 445-13-6 ]
  • [ 1026318-97-7 ]
  • 32
  • [ 445-13-6 ]
  • 6-chloro-5-nitro-7-trifluoromethyl-1,4-dihydroquinoxaline-2,3-dione [ No CAS ]
  • 33
  • [ 445-13-6 ]
  • [ 32333-53-2 ]
YieldReaction ConditionsOperation in experiment
Following the procedure of N. Ikemoto et al. (Tetrahedron, 59:1317 (1998)), <strong>[445-13-6]3-chloro-4-trifluoromethylaniline</strong> (890 mg, 4.6 mmol, Ryan Scientific) in CH3CN (37 mL) was added to a 250 mL round-bottomed flask. The flask was cooled in an ice bath, and HOAc (3.7 mL) and HCl (12 M, 1.8 mL) were added. Sodium nitrite (380 mg, 5.5 mmol, Aldrich) in 0.77 mL of H2O was added in 0.15 mL portions every 2 min until all of the solution had been added (total time ca. 9 min). After 25 min, sulfur dioxide (Aldrich) was bubbled into the reaction mixture for 1.25 h. Copper(II)chloride (780 mg, 5.8 mmol, Aldrich) in 1.5 mL of water was then added to the reaction mixture. Gas evolution occurred, and the reaction was warmed to RT and stirred overnight. After the lower boiling solvents were removed in vacuo, water was added, and the mixture was extracted with CH2Cl2 (3×). The combined organic layers were washed with water, dried over MgSO4, filtered and concentrated in vacuo to give the crude material as a brownish oil with solid in it. The compound did not ionize well, but an aliquot, when treated with propylamine, provided the propylarylsulfonamide adduct with a ESI-MS, -ion, m/z=300.2 (M-1).
 

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