5394-23-0|4,7-Dichloro-1,10-phenanthroline| Ambeed

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Structure of 5394-23-0

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Quality Control of [ 5394-23-0 ] Purity: 97% SDS Specification

COA

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Product Details of [ 5394-23-0 ]

CAS No. :	5394-23-0
Formula :	C₁₂H₆Cl₂N₂
M.W :	249.10
SMILES Code :	ClC1=C(C=CC2=C(Cl)C=CN=C32)C3=NC=C1
MDL No. :	MFCD00233882
InChI Key :	GIEQBYJCGYHHSU-UHFFFAOYSA-N
Pubchem ID :	219391

Safety of [ 5394-23-0 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H301-H315-H318-H335
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338
Class:	8(6.1)
UN#:	2923
Packing Group:	Ⅲ

Computational Chemistry of [ 5394-23-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	14
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	67.06
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	25.78 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.24
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	3.71
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.09
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.	2.94
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	4.19
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.43

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.37
Solubility	0.0106 mg/ml ; 0.0000427 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.	-3.94
Solubility	0.0284 mg/ml ; 0.000114 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	-6.24
Solubility	0.000143 mg/ml ; 0.000000574 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	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.	-5.19 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	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)	1.55

Application In Synthesis of [ 5394-23-0 ]

* 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 [ 5394-23-0 ]

[ 5394-23-0 ] Synthesis Path-Downstream 1~54

1
[ 5394-23-0 ]
[ 124-41-4 ]
[ 92149-07-0 ]

References: [1]Journal of the American Chemical Society,2020,vol. 142,p. 4517 - 4524.
[2]Journal of Organic Chemistry,1962,vol. 27,p. 3878,3880.
[3]Journal of Organic Chemistry,2007,vol. 72,p. 6190 - 6199.

2
[ 5394-23-0 ]
[ 108-95-2 ]
[ 95943-00-3 ]

References: [1]Journal of the American Chemical Society,2020,vol. 142,p. 4517 - 4524.
[2]Journal of Organic Chemistry,1962,vol. 27,p. 3878,3880.

3
[ 87330-27-6 ]
[ 5394-23-0 ]

References: [1]Journal of Heterocyclic Chemistry,1983,vol. 20,p. 681 - 686.
[2]Journal of the American Chemical Society,1946,vol. 68,p. 1320.
[3]Tetrahedron,2002,vol. 58,p. 9095 - 9100.
[4]New Journal of Chemistry,2018,vol. 42,p. 17538 - 17545.

4
[ 67-56-1 ]
[ 5394-23-0 ]
[ 92149-07-0 ]

References: [1]Chemical Communications,2017,vol. 53,p. 8160 - 8163.
[2]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.
[3]Organic Letters,2006,vol. 8,p. 2779 - 2782.

5
[ 106-44-5 ]
[ 5394-23-0 ]
[ 156492-31-8 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.

6
[ 5394-23-0 ]
[ 111-86-4 ]
4,7-dioctylamino-1,10-phenanthroline [ No CAS ]

References: [1]Synthesis,1992,p. 911 - 913.

7
[ 5394-23-0 ]
[ 90-15-3 ]
[ 156492-34-1 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.

8
[ 5394-23-0 ]
[ 98-54-4 ]
[ 156492-32-9 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.

9
[ 5394-23-0 ]
[ 150-76-5 ]
[ 156492-33-0 ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.

10
[ 5394-23-0 ]
[ 109-76-2 ]
[ 156492-35-2 ]

References: [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 8241 - 8246.
[2]Zeitschrift fur Naturforschung, B: Chemical Sciences,1994,vol. 49,p. 675 - 682.

11
[ 5394-23-0 ]
[ 109-55-7 ]
[ 87330-40-3 ]

References: [1]Journal of Heterocyclic Chemistry,1983,vol. 20,p. 681 - 686.
[2]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 8241 - 8246.

12
[ 5394-23-0 ]
[ 109-77-3 ]
[ 81315-61-9 ]

References: [1]Journal of Organic Chemistry,1982,vol. 47,p. 1994 - 1996.

13
[ 5394-23-0 ]
[ 100-51-6 ]
[ 111301-95-2 ]

References: [1]Tetrahedron,1987,vol. 43,p. 2557 - 2564.

14
[ 5394-23-0 ]
[ 41775-76-2 ]
[ 164360-57-0 ]

References: [1]Journal of the Chemical Society. Chemical communications,1995,p. 687 - 688.
[2]Chemische Berichte,1995,vol. 128,p. 845 - 850.

15
[ 5394-23-0 ]
[ 66943-05-3 ]
[ 164360-58-1 ]

References: [1]Journal of the Chemical Society. Chemical communications,1995,p. 687 - 688.
[2]Chemische Berichte,1995,vol. 128,p. 845 - 850.

16
[ 110-89-4 ]
[ 5394-23-0 ]
[ 58712-30-4 ]

Yield	Reaction Conditions	Operation in experiment
93.5%	at 80℃; for 12h;Inert atmosphere; Sealed tube; High pressure;	In this example, under the protection of nitrogen, A-37-1 (1.0g, 4.0mmol) and A-37-2 (20ml) were added to a 50ml thick-walled pressure bottle, and the tube was sealed and heated to 80C for 12 hours. After cooling, distillation under reduced pressure gave the final product A-37 (1.3 g, 93.5% yield, HPLC analysis purity 99.4%) as a white solid

References: [1]Patent: CN111943949,2020,A .Location in patent: Paragraph 0085-0088.
[2]Chemische Berichte,1995,vol. 128,p. 845 - 850.
[3]European Journal of Organic Chemistry,2017,vol. 2017,p. 1902 - 1910.

17
[ 5394-23-0 ]
[ 75-33-2 ]
[ 168206-32-4 ]

References: [1]Chemische Berichte,1995,vol. 128,p. 845 - 850.

18
[ 5394-23-0 ]
[ 106-45-6 ]
[ 168206-33-5 ]

References: [1]Chemische Berichte,1995,vol. 128,p. 845 - 850.

19
[ 5394-23-0 ]
[ 123-31-9 ]
[ 193969-46-9 ]

References: [1]Synlett,1997,vol. 1997,p. 710 - 712.
[2]Journal fur Praktische Chemie (Weinheim),1999,vol. 341,p. 228 - 236.

20
[ 5394-23-0 ]
[ 37500-95-1 ]
[ 551951-05-4 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 5356 - 5365.
[2]Dalton Transactions,2011,vol. 40,p. 2947 - 2953.

21
[ 5394-23-0 ]
[ 551951-04-3 ]
[ 551951-06-5 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 5356 - 5365.
[2]Dalton Transactions,2011,vol. 40,p. 2947 - 2953.

22
[ 3922-40-5 ]
[ 5394-23-0 ]

References: [1]Organic Letters,2006,vol. 8,p. 2779 - 2782.
[2]Journal of Organic Chemistry,2007,vol. 72,p. 6190 - 6199.
[3]European Journal of Organic Chemistry,2017,vol. 2017,p. 1902 - 1910.

23
[ 95-54-5 ]
[ 5394-23-0 ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 6190 - 6199.
[2]Journal of Heterocyclic Chemistry,1983,vol. 20,p. 681 - 686.
[3]New Journal of Chemistry,2018,vol. 42,p. 17538 - 17545.

24
[ 503863-91-0 ]
[ 5394-23-0 ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 6190 - 6199.
[2]Organic Letters,2006,vol. 8,p. 2779 - 2782.
[3]Tetrahedron,2002,vol. 58,p. 9095 - 9100.
[4]European Journal of Organic Chemistry,2017,vol. 2017,p. 1902 - 1910.
[5]New Journal of Chemistry,2018,vol. 42,p. 17538 - 17545.

25
[ 95-54-5 ]
pyridine-dicarboxylic acid-(2.3)-2-ethyl ester [ No CAS ]
[ 5394-23-0 ]

References: [1]Organic Letters,2006,vol. 8,p. 2779 - 2782.

26
[ 5394-23-0 ]
4,7-(epoxy<1,4>-benzenoxyethanoxyethanoxy<1,4>-benzenoxy)-1,10-phenanthroline [ No CAS ]