Home Cart 0 Sign in  

[ CAS No. 96563-12-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96563-12-1
Chemical Structure| 96563-12-1
Structure of 96563-12-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 96563-12-1 ]

Related Doc. of [ 96563-12-1 ]

Alternatived Products of [ 96563-12-1 ]

Product Details of [ 96563-12-1 ]

CAS No. :96563-12-1 MDL No. :MFCD31540457
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :HTZTVMKBRKYSKD-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :13480934
Synonyms :

Calculated chemistry of [ 96563-12-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.42
TPSA : 47.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.174 mg/ml ; 0.000942 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0451 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0129 mg/ml ; 0.0000701 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 96563-12-1 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96563-12-1 ]

* 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 [ 96563-12-1 ]

[ 96563-12-1 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 544-92-3 ]
  • [ 100663-74-9 ]
  • [ 96563-12-1 ]
YieldReaction ConditionsOperation in experiment
72% In N,N-dimethyl-formamide for 4.5h; Heating;
  • 2
  • [ 96563-12-1 ]
  • [ 100663-75-0 ]
YieldReaction ConditionsOperation in experiment
97% With ammonia In methanol for 80h;
57% With ammonia In methanol at 65℃; for 4h;
  • 3
  • [ 928-49-4 ]
  • [ 17412-15-6 ]
  • [ 96563-12-1 ]
YieldReaction ConditionsOperation in experiment
55% In xylene at 150℃; for 240h;
  • 4
  • [ 544-92-3 ]
  • [ 100663-74-9 ]
  • [ 96563-12-1 ]
  • 2-bromo-4,5-diethylbenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
61.3% In N,N-dimethyl-formamide for 4.5h; Heating;
  • 5
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)dysprosium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% With tris(acetylacetonate)dysprosium(III); 1,8-diazabicyclo[5.4.0]undec-7-ene In i-Amyl alcohol Heating;
  • 6
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)lutetium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% With lutetium(III) acetylacetonate; 1,8-diazabicyclo[5.4.0]undec-7-ene In i-Amyl alcohol Heating;
  • 7
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)europium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With europium(III) acetylacetonate; 1,8-diazabicyclo[5.4.0]undec-7-ene In i-Amyl alcohol Heating;
  • 8
  • [ 96563-12-1 ]
  • [ 475088-99-4 ]
  • (2-{2-[(3,4-dicyanophenoxy)methyl]benzyloxy}-9,10,16,17,23,24-hexaethylphthalocyaninato)zinc [ No CAS ]
YieldReaction ConditionsOperation in experiment
4.8% With zinc diacetate for 0.166667h; microwave irradiation;
  • 9
  • [ 96563-12-1 ]
  • [ 100663-76-1 ]
YieldReaction ConditionsOperation in experiment
With lithium methanolate In i-Amyl alcohol Heating;
Multi-step reaction with 2 steps 1: 57 percent / NH3 / methanol / 4 h / 65 °C 2: 23 percent / dimethylaminoethanol / 7 h / Heating
  • 10
  • [ 96563-12-1 ]
  • (9,10,16,17,23,24-hexaethyl-2-nitrophthalocyaninato)zinc [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / NH3 / methanol / 80 h 2: 14 percent / zinc acetate dihydrate / various solvent(s) / 2.5 h / Heating
  • 11
  • [ 96563-12-1 ]
  • {2-[2-(hydroxymethyl)benzyloxy]-9,10,16,17,23,24-hexaethylphthalocyaninato}zinc [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 97 percent / NH3 / methanol / 80 h 2: 14 percent / zinc acetate dihydrate / various solvent(s) / 2.5 h / Heating 3: 75 percent / NaH / dimethylsulfoxide / 0.5 h / 20 - 25 °C
  • 12
  • [ 253185-02-3 ]
  • [ 96563-12-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 62 percent / bromine; iron; iodine / CH2Cl2 / 22 h / 5 - 40 °C 2: 61.3 percent / dimethylformamide / 4.5 h / Heating
Multi-step reaction with 2 steps 1: 58 percent / Br2, Fe / 1.) 0 deg C, 4.5 h; 2.) to room temperature, 4 h 2: 72 percent / dimethylformamide / 4.5 h / Heating
  • 13
  • [ 96563-12-1 ]
  • [ 137023-78-0 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; water at 150℃; for 3.5h; 1.a 1,2-dicyano-4,5-diethylbenzene (2.3g, 12mmol) was stirred with heating in 75% sulfuric acid (30 ml) at 150°C for 3.5 hrs. The reaction solution was poured into ice-cold water. The precipitated crystals were collected by filtration, washed with water, and dissolved in 10% aqueous sodium hydroxide solution. The insoluble materials were separated by filtration, and the resulting filtrate was made acid with concentrated hydrochloric acid. The precipitated crystals were collected by filtration, washed with water, and dried to give 1.5 g of 4,5-diethylphthalic acid.
With sulfuric acid; water at 150℃; for 3.5h; 1.a (a) 4,5-Diethylphthalic acid 1,2-dicyano-4,5-diethylbenzene (2.3g, 12mmol) was stirred with heating in 75% sulfuric acid (30 ml) at 150°C for 3.5 hrs. The reaction mixture was poured into ice-cold water. The precipitated crystals were collected by filtration, washed with water, and dissolved in 10% aqueous sodium hydroxide solution. The insoluble materials were separated by filtration, and the resulting filtrate was made acidic with concentrated hydrochloric acid. The precipitated crystals were collected by filtration, washed with water, and dried to give 1.5 g of 4,5-diethylphthalic acid.(b) 4,5-diethylphthalic anhydride.
  • 14
  • [ 7439-96-5 ]
  • hexaammonium heptamolybdate tetrahydrate [ No CAS ]
  • [ 96563-12-1 ]
  • 2,3,9,10,16,17,23,24-octaethylphthalocyanatomanganese(II) [ No CAS ]
YieldReaction ConditionsOperation in experiment
0% With I2 In neat (no solvent) a mixt. of ligand, Mn, I2 and (NH4)6Mo7O24*4H2O were heated to 220°C under N2, mixt. was slowly heated to 340°C over a 40 min period; mixt. was cooled, solid was slowly heated to 480°C in vac. to give sublimed product (monitored by UV/VIS);
  • 15
  • [ 96563-12-1 ]
  • europium acetylacetonate trihydrate [ No CAS ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)europium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Eu compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 16
  • europium(III) acetate hydrate [ No CAS ]
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)europium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Eu compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 17
  • dysprosium(III) acetate hydrate [ No CAS ]
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)dysprosium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Dy compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 18
  • lutetium(III) acetate hydrate [ No CAS ]
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)lutetium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Lu compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 19
  • lutetium(III) acetylacetonate trihydrate [ No CAS ]
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)lutetium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Lu compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 20
  • tris(acetylacetonato)dysprosium(III) trihydrate [ No CAS ]
  • [ 96563-12-1 ]
  • bis(2,3,9,10,16,17,23,24-octaethylphthalocyanine)dysprosium(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% With 1,8-diazabicyclo[5.4.0]undec-7-ene In further solvent(s) mixt. of 4,5-diethylphthalodinitrile and Dy compd. in isoamyl alcohol heated, 1,8-diazabicyclo(5.4.0)undec-7-ene added, mixt. refluxed under a stream of Ar; dild. with CHCl3, filtered, filtrate evapd. to dryness (distn.), aq. MeOH added to residue, mixt. refluxed, filtered, dried under vac., dissolved in C6H6, column chromy. (silica gel, C6H6), preparative TLC (alumina, C6H6);
  • 21
  • [ 31643-49-9 ]
  • [ 5970-45-6 ]
  • [ 96563-12-1 ]
  • [ 916803-88-8 ]
YieldReaction ConditionsOperation in experiment
In neat (no solvent) prepn. by fusion of phthalonitriles in the presence of Zn(CH3COO)2*2H2O at 160°C for 3 h;
  • 22
  • [ 712-74-3 ]
  • [ 7664-41-7 ]
  • [ 5970-45-6 ]
  • [ 96563-12-1 ]
  • [ 948899-84-1 ]
YieldReaction ConditionsOperation in experiment
1% fusion of tetracyanobenzene and dicyanobenzene deriv. in presence of zinc compd. in ratio 1:20:10; MAS spectrometry;
Same Skeleton Products
Historical Records