Home Cart Sign in  
Chemical Structure| 1207-69-8 Chemical Structure| 1207-69-8

Structure of 1207-69-8

Chemical Structure| 1207-69-8

*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 [ 1207-69-8 ]

CAS No. :1207-69-8
Formula : C13H8ClN
M.W : 213.66
SMILES Code : ClC1=C2C=CC=CC2=NC2=CC=CC=C12
MDL No. :MFCD00022266
InChI Key :BPXINCHFOLVVSG-UHFFFAOYSA-N
Pubchem ID :71013

Safety of [ 1207-69-8 ]

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

Computational Chemistry of [ 1207-69-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 14
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 64.26
TPSA ?

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

12.89 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.57
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

4.05
Log Po/w (WLOGP)?

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

4.04
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.

3.6
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

4.13
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.68

Water Solubility

Log S (ESOL):?

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

-4.41
Solubility 0.00837 mg/ml ; 0.0000392 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.

-4.02
Solubility 0.0202 mg/ml ; 0.0000945 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

-6.0
Solubility 0.000214 mg/ml ; 0.000001 mol/l
Class?

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

Moderately 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

Yes
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

Yes
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.

-4.73 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

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)

1.34

Application In Synthesis of [ 1207-69-8 ]

* 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 [ 1207-69-8 ]

[ 1207-69-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1207-69-8 ]
  • [ 46460-73-5 ]
  • [ 85185-24-6 ]
  • [ 85185-22-4 ]
  • 2
  • [ 1207-69-8 ]
  • [ 105293-89-8 ]
  • 9-[4-(N,N-dipropylamino)phenyl]amino}acridine [ No CAS ]
  • 3
  • [ 1207-69-8 ]
  • [ 6574-15-8 ]
  • acridin-9-yl-[4-(piperidin-1-yl)phenyl]amine [ No CAS ]
  • [ 2359-60-6 ]
YieldReaction ConditionsOperation in experiment
6% Following the procedure outlined in Step 2 of Example 1, but substituting 4-piperidin-1-yl-1-nitrobenzene for 1-methyl-4-(4-nitrophenyl)piperazine, afforded 4-piperidin-1-ylaniline, which was reacted with 9-chloroacridine (according to Step 4 in the procedure of Example 1) to obtain the title compound with 6% overall yield. 1H NMR (CDCl3, 500 MHz): 8.05 (2H, m), 8.00 (2H, m), 7.48 (2H, m), 7.09 (4H, m), 6.86 (2H, m), 3.13 (4H, m), 1.71 (4H, m), 1.58 (2H, m); MS (ESI+TOF): 354 (M+)
  • 4
  • [ 1207-69-8 ]
  • [ 606-25-7 ]
  • N-(acridin-9(10H)-ylidene)naphthalene-1-sulfonimide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In tert-butyl alcohol; at 20 - 80℃; for 14h;Inert atmosphere; General procedure: A dry round bottom flask was cooled to rt under nitrogen, and was charged with Pd2(dba)3 (3.38mg, 0.0037mmol), cesium carbonate (361mg, 1.11mmol), and arenesulfonamide (69mg, 0.44mmol). Tertiary-butanol (2mL) was added, followed by ligand, xantphos (6.4mg, 0.011mmol) and 9-chloroacridine (80mg, 0.37mmol). The resulting suspension was stirred at rt for 5min, then heated to 80C for 12-17h. The reaction mixture was then cooled to rt and filtered through suction filtration. The organic fraction was evaporated, and the resulting residue was purified by silica gel chromatography with a hexane/Et-OAc as eluent (60:40).
  • 5
  • [ 1207-69-8 ]
  • [ 216019-28-2 ]
  • C22H19N [ No CAS ]
YieldReaction ConditionsOperation in experiment
97.3% With [1,4-bis(diphenylphosphino)butane] palladium(ll) dichloride; sodium carbonate; In water; toluene; at 60℃; for 5h; In a 250 mL three-necked flask, 21.4 g (0.1 mol) of 9-chloroacridine, 18.0 g (0.11 mol) of <strong>[216019-28-2]3-isopropylphenylboronic acid</strong>, 0.11 g of PdCl2 (dppb) catalyst, 100 g of toluene, and 2 g of sodium carbonate were sequentially added. 18 g of deionized water, heated to 60 C., reacted for 5 hours, cooled to 25 C., removed the solvent by rotary evaporation, washed with 100 g of methanol and dispersed, and filtered to obtain a crude product. The crude product was refined with 80 g of toluene and dried to obtain 28.9 g of the product in a yield 97.3%, HPLC content 99.57%.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1207-69-8 ]

Chlorides

Chemical Structure| 63136-60-7

A643821 [63136-60-7]

4-Chloro-3-methylquinoline

Similarity: 0.86

Chemical Structure| 21617-12-9

A146346 [21617-12-9]

4,8-Dichloroquinoline

Similarity: 0.80

Chemical Structure| 288399-19-9

A250499 [288399-19-9]

4-(Chloromethyl)-2-methylquinoline

Similarity: 0.77

Chemical Structure| 78941-93-2

A452711 [78941-93-2]

7-Chloro-8-methylquinoline

Similarity: 0.77

Chemical Structure| 635-27-8

A135791 [635-27-8]

5-Chloroquinoline

Similarity: 0.76

Related Parent Nucleus of
[ 1207-69-8 ]

Other Aromatic Heterocycles

Chemical Structure| 581-28-2

A145789 [581-28-2]

Acridin-2-amine

Similarity: 0.75

Chemical Structure| 611-64-3

A194914 [611-64-3]

9-Methylacridine

Similarity: 0.75

Chemical Structure| 90-45-9

A196593 [90-45-9]

9-Aminoacridine

Similarity: 0.74

Chemical Structure| 602-56-2

A137990 [602-56-2]

9-Phenylacridine

Similarity: 0.74

Chemical Structure| 133092-34-9

A378360 [133092-34-9]

4-Chloro-5,6,7,8-tetrahydroquinoline

Similarity: 0.65

Acridines

Chemical Structure| 581-28-2

A145789 [581-28-2]

Acridin-2-amine

Similarity: 0.75

Chemical Structure| 611-64-3

A194914 [611-64-3]

9-Methylacridine

Similarity: 0.75

Chemical Structure| 90-45-9

A196593 [90-45-9]

9-Aminoacridine

Similarity: 0.74

Chemical Structure| 602-56-2

A137990 [602-56-2]

9-Phenylacridine

Similarity: 0.74

Chemical Structure| 18123-20-1

A122355 [18123-20-1]

Acridin-4-ol

Similarity: 0.64