Home Cart Sign in  
Chemical Structure| 391211-97-5 Chemical Structure| 391211-97-5

Structure of 391211-97-5

Chemical Structure| 391211-97-5

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 391211-97-5 ]

CAS No. :391211-97-5
Formula : C13H7F3INO2
M.W : 393.10
SMILES Code : O=C(O)C1=CC=C(F)C(F)=C1NC2=CC=C(I)C=C2F
MDL No. :MFCD08690072
Boiling Point : No data available
InChI Key :REMYZOSCCVDLDL-UHFFFAOYSA-N
Pubchem ID :22025663

Safety of [ 391211-97-5 ]

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

Computational Chemistry of [ 391211-97-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 20
Num. arom. heavy atoms 12
Fraction Csp3 0.0
Num. rotatable bonds 3
Num. H-bond acceptors 5.0
Num. H-bond donors 2.0
Molar Refractivity 75.54
TPSA ?

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

49.33 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.1
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

4.49
Log Po/w (WLOGP)?

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

5.41
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.

3.66
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

4.32
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.0

Water Solubility

Log S (ESOL):?

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

-5.35
Solubility 0.00175 mg/ml ; 0.00000445 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-5.25
Solubility 0.00223 mg/ml ; 0.00000567 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

-6.05
Solubility 0.000346 mg/ml ; 0.000000881 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly 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

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

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.

-5.51 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.

0.56

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<2.0
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)

2.57

Application In Synthesis of [ 391211-97-5 ]

* 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 [ 391211-97-5 ]

[ 391211-97-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 391211-97-5 ]
  • [ 3279-95-6 ]
  • [ 391209-55-5 ]
  • 2
  • [ 75051-55-7 ]
  • [ 391211-97-5 ]
  • tert-butyl-(2-((3,4-difluoro-2-(2-fluoro-4-iodobenzyl)benzamido)oxy)ethyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; at 20℃;Inert atmosphere; General procedure: To a stirring mixture comprised of 3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid(755 mg, 1.92 mmol), 5a (or 5b-e, 2 mmol) and diisopropylethylamine (0.7 mL, 4.23 mmol) in 40 mLof 1:1 (v/v) THF-DCM, was added directly the benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphoniumhexafluorophosphate (PyBOP) (1.04 g, 2 mmol). The reaction mixture was stirred at room temperatureunder argon atmosphere overnight. The mixture was concentrated to an oil under reduced pressure.The oil was partitioned between diethyl ether (60 mL) and 10% aqueous hydrochloric acid (45 mL).The organic phase was washed with saturated aqueous sodium bicarbonate (40 mL) and brine (45 mL),and then dried with MgSO4, concentrated in vacuo. The residue was purified through columnchromatography to give the product 6a-e.
  • 3
  • [ 75051-55-7 ]
  • [ 391211-97-5 ]
  • [ 1596369-01-5 ]
  • 4
  • [ 75051-55-7 ]
  • [ 391211-97-5 ]
  • 3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-{2-(tertbutoxycarbonylamino)ethoxy}benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane; at 20℃; The obtained compound 4 (352 mg, 2 mmol),Compound 5 (755 mg, 1.92 mmol),DIPEA (0.7 mL, 4.23 mmol) was dissolved in a mixed solvent of THF / DCM (20 mL / 20 mL)PyBOP (1.04 g, 2 mmol) was added to the reaction system with stirring,Stir overnight at room temperature.Rotate the solvent,Extraction with ether (60 mL) and 10% hydrochloric acid solution (45 mL)The organic phase is washed successively with saturated NaHCO3 solution and saturated NaCl solution,Drying anhydrous MgSO4 ,,Vacuum distillation,Passing through the column yielded pure compound 6 (1.0 g, 75%);yield75%;
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 391211-97-5 ]

Fluorinated Building Blocks

Chemical Structure| 885588-03-4

A298799 [885588-03-4]

3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid

Similarity: 0.78

Chemical Structure| 1250921-20-0

A295516 [1250921-20-0]

3-Fluoro-2-(methylamino)benzoic acid

Similarity: 0.78

Chemical Structure| 924668-99-5

A542093 [924668-99-5]

Methyl 5-fluoro-2-(methylamino)benzoate

Similarity: 0.71

Chemical Structure| 313337-34-7

A349840 [313337-34-7]

4-Fluoro-1H-indole-7-carboxylic acid

Similarity: 0.69

Chemical Structure| 446-32-2

A236540 [446-32-2]

2-Amino-4-fluorobenzoic acid

Similarity: 0.68

Aryls

Chemical Structure| 885588-03-4

A298799 [885588-03-4]

3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid

Similarity: 0.78

Chemical Structure| 1250921-20-0

A295516 [1250921-20-0]

3-Fluoro-2-(methylamino)benzoic acid

Similarity: 0.78

Chemical Structure| 924668-99-5

A542093 [924668-99-5]

Methyl 5-fluoro-2-(methylamino)benzoate

Similarity: 0.71

Chemical Structure| 446-32-2

A236540 [446-32-2]

2-Amino-4-fluorobenzoic acid

Similarity: 0.68

Chemical Structure| 446-08-2

A141157 [446-08-2]

2-Amino-5-fluorobenzoic acid

Similarity: 0.67

Amines

Chemical Structure| 885588-03-4

A298799 [885588-03-4]

3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid

Similarity: 0.78

Chemical Structure| 1250921-20-0

A295516 [1250921-20-0]

3-Fluoro-2-(methylamino)benzoic acid

Similarity: 0.78

Chemical Structure| 924668-99-5

A542093 [924668-99-5]

Methyl 5-fluoro-2-(methylamino)benzoate

Similarity: 0.71

Chemical Structure| 446-32-2

A236540 [446-32-2]

2-Amino-4-fluorobenzoic acid

Similarity: 0.68

Chemical Structure| 446-08-2

A141157 [446-08-2]

2-Amino-5-fluorobenzoic acid

Similarity: 0.67

Carboxylic Acids

Chemical Structure| 885588-03-4

A298799 [885588-03-4]

3-((2-Fluoro-4-iodophenyl)amino)isonicotinic acid

Similarity: 0.78

Chemical Structure| 1250921-20-0

A295516 [1250921-20-0]

3-Fluoro-2-(methylamino)benzoic acid

Similarity: 0.78

Chemical Structure| 313337-34-7

A349840 [313337-34-7]

4-Fluoro-1H-indole-7-carboxylic acid

Similarity: 0.69

Chemical Structure| 446-32-2

A236540 [446-32-2]

2-Amino-4-fluorobenzoic acid

Similarity: 0.68

Chemical Structure| 446-08-2

A141157 [446-08-2]

2-Amino-5-fluorobenzoic acid

Similarity: 0.67