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[ CAS No. 212555-28-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 212555-28-7
Chemical Structure| 212555-28-7
Chemical Structure| 212555-28-7
Structure of 212555-28-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 212555-28-7 ]

CAS No. :212555-28-7 MDL No. :MFCD01863518
Formula : C20H26N2O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :FIAAGQKYVFEMGC-PMACEKPBSA-N
M.W : 422.56 Pubchem ID :15259568
Synonyms :

Calculated chemistry of [ 212555-28-7 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 109.61
TPSA : 109.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 5.03
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00934 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -5.59
Solubility : 0.00109 mg/ml ; 0.00000258 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000751 mg/ml ; 0.000000178 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.0

Safety of [ 212555-28-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 212555-28-7 ]

* 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 [ 212555-28-7 ]

[ 212555-28-7 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 16695-22-0 ]
  • [ 212555-28-7 ]
  • [ 929078-51-3 ]
  • 2
  • [ 21436-03-3 ]
  • [ 98-59-9 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
76% With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h;
63% With sodium hydroxide In diethyl ether; water for 4.75h;
  • 3
  • [ 98-59-9 ]
  • [ 191480-65-6 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate In diethyl ether; water
  • 4
  • [ 174709-61-6 ]
  • [ 212555-28-7 ]
  • [ 247095-97-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate 1.) MeCN, reflux, 30 min, 2.) MeCN, reflux, 2 d; Yield given; Multistep reaction;
  • 5
  • [ 212555-28-7 ]
  • [ 247096-01-1 ]
  • [ 247096-02-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate 1.) MeCN, reflux, 30 min, 2.) MeCN, reflux, 5 d; Yield given; Multistep reaction;
  • 6
  • [ 212555-28-7 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine; phosphorus trichloride In toluene at -78 - 20℃;
  • 7
  • [ 174291-97-5 ]
  • [ 98-59-9 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 0 - 20℃;
  • 8
  • [ 933442-80-9 ]
  • [ 212555-28-7 ]
  • [ 933442-84-3 ]
YieldReaction ConditionsOperation in experiment
70% With caesium carbonate In toluene at 75℃; for 120h;
  • 9
  • [ 933442-82-1 ]
  • [ 212555-28-7 ]
  • [ 933442-86-5 ]
YieldReaction ConditionsOperation in experiment
65% With caesium carbonate In toluene at 75℃; for 120h;
  • 10
  • [ 871086-12-3 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 91 percent / HCOONH4 / Pd/C / methanol / 8 h / Heating 2: Et3N / CH2Cl2 / 0 - 20 °C
  • 11
  • [ 68820-12-2 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: LiClO4 / acetonitrile / 6 h / Heating 2: 91 percent / HCOONH4 / Pd/C / methanol / 8 h / Heating 3: Et3N / CH2Cl2 / 0 - 20 °C
  • 12
  • [ 212555-28-7 ]
  • [ 866213-61-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: PCl3; Et3N / toluene / -78 - 20 °C 2: Et3N; DMAP / toluene / -78 - 20 °C
  • 13
  • [ 212555-28-7 ]
  • [ 247095-98-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) Cs2CO3 / 1.) MeCN, reflux, 30 min, 2.) MeCN, reflux, 2 d 2: phenol, 48 percent aq. HBr / 96 h / Heating
  • 14
  • [ 212555-28-7 ]
  • [ 247137-34-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) Cs2CO3 / 1.) MeCN, reflux, 30 min, 2.) MeCN, reflux, 5 d 2: phenol, 48 percent aq. HBr / 96 h / Heating
  • 15
  • [ 212555-28-7 ]
  • [ 1932268-73-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 28 percent / K2CO3 / dimethylformamide / 168 h / 50 °C 2: 97 percent / sodium amalgam, Na2HPO4 / methanol / Heating
  • 16
  • [ 155237-73-3 ]
  • [ 90365-74-5 ]
  • [ 212555-28-7 ]
  • [ 1014624-54-4 ]
  • [ 1014624-56-6 ]
  • [ 1014624-58-8 ]
  • 17
  • [ 21436-03-3 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
83% With dmap; triethylamine In dichloromethane at 0℃; for 3h; Inert atmosphere;
  • 18
  • [ 212555-28-7 ]
  • [ 2067400-02-4 ]
YieldReaction ConditionsOperation in experiment
With boron tribromide In dichloromethane at 0 - 23℃; for 4h; Inert atmosphere;
  • 19
  • [ 212555-28-7 ]
  • [ 2067400-04-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: boron tribromide / dichloromethane / 4 h / 0 - 23 °C / Inert atmosphere 2: dichloromethane / 0 - 25 °C
  • 20
  • [ 10294-33-4 ]
  • [ 212555-28-7 ]
  • [ 2067400-02-4 ]
YieldReaction ConditionsOperation in experiment
In not given ligand reacted with BBr3;
  • 21
  • [ 1971856-39-9 ]
  • [ 98-59-9 ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
81% Stage #1: C20H26N2O3S With trichloroisocyanuric acid; sulfuric acid In water; acetonitrile for 16h; Stage #2: p-toluenesulfonyl chloride With triethylamine In dichloromethane for 16h;
  • 22
  • [ CAS Unavailable ]
  • [ 212555-28-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: silver hexafluoroantimonate; (S)-DTBM-SEGPHOS / m-xylene / 48 h / 15 °C / Inert atmosphere; Glovebox; Schlenk technique 2.1: sulfuric acid; trichloroisocyanuric acid / acetonitrile; water / 16 h 2.2: 16 h
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[ 212555-28-7 ]

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Reason: Optical isomers