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Chemical Structure| 6574-99-8 Chemical Structure| 6574-99-8
Chemical Structure| 6574-99-8

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CAS No.: 6574-99-8

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Product Details of [ 6574-99-8 ]

CAS No. :6574-99-8
Formula : C7H3Cl2N
M.W : 172.01
SMILES Code : N#CC1=CC=C(Cl)C(Cl)=C1
MDL No. :MFCD00016379
InChI Key :KUWBYWUSERRVQP-UHFFFAOYSA-N
Pubchem ID :81051

Safety of [ 6574-99-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302+H312+H332-H315-H319-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 6574-99-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 41.18
TPSA ?

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

23.79 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.91
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

3.11
Log Po/w (WLOGP)?

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

2.87
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.

2.63
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

3.08
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.72

Water Solubility

Log S (ESOL):?

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

-3.31
Solubility 0.0843 mg/ml ; 0.00049 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.

-3.28
Solubility 0.0907 mg/ml ; 0.000527 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

-3.71
Solubility 0.0335 mg/ml ; 0.000195 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.

-5.14 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

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)

 1.58

Application In Synthesis of [ 6574-99-8 ]

* 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 [ 6574-99-8 ]

[ 6574-99-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6574-99-8 ]
  • [ 94050-90-5 ]
  • (R)-2-(4-(2-chloro-4-cyanophenoxy)phenoxy)propanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
A quantitative solvent DMF is added to the reactor and a certain amount of <strong>[94050-90-5]R-(+)-2-(4-hydroxyphenoxy)propionic acid</strong> is added; oftenAfter stirring for 0.5 hour, add a certain amount of sodium carbonate slowly. During the reaction, carbon dioxide gas is generated. After the end, it rises.Warm to 100-110C for 1 hour to obtain a mixture of Intermediate 1 to be reacted next step.Among them, the intermediate 1 is C9H8Na2O4, the product is C9H8Na2O4, carbon dioxide CO2 and water H2O; C9H8Na2O4,The mass ratio of carbon dioxide CO2 to water H2O is 226:44:18.Wherein, the mass ratio of said <strong>[94050-90-5]R-(+)-2-(4-hydroxyphenoxy)propionic acid</strong> C9H10O4 and sodium carbonate Na2CO3 is 182:106.The amount of 3,4-dichlorobenzonitrile was added dropwise to the previous reaction mixture.Dropping time is about 0.5 hours.After dropping, it is sampled and analyzed at 100-110C for 2 to 2.5 hours.Material content <0.3% qualified,Otherwise extend the holding time,Until qualified,Obtain the intermediate 2 mixture,Wait for the next reaction.Among them, the intermediate 2 is C16H11ClNNaO4, the product is C16H11ClNNaO4, sodium chloride NaCl;The mass ratio of C16H11ClNNaO4 and sodium chloride NaCl is 635:17.Wherein, the mass ratio of the intermediate 1C9H8Na2O4, 3,4-dichlorobenzonitrile C7H3Cl2N is 226:172.Intermediate 2 mixture was cooled to room temperature,To which a quantitative amount of hydrochloric acid was added dropwise,Neutralize the reaction solution to weakly acidic,The intermediate 3 mixture was obtained until the next step.Among them, the intermediate 3 is C16H12ClNO4, the product is C16H12ClNO4, sodium chloride NaCl, C16H12ClNO4, chlorine The mass ratio of sodium NaCl was 678:17.Wherein, the mass ratio of the intermediate 2C16H11ClNNaO4 and hydrochloric acid HCl was 679:73.
  • 2
  • [ 95-50-1 ]
  • potassium hexacyanoferrate(III) [ No CAS ]
  • [ 6574-99-8 ]
  • [ 6574-97-6 ]
 

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