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[ CAS No. 2719-05-3 ] {[proInfo.proName]}

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Chemical Structure| 2719-05-3
Chemical Structure| 2719-05-3
Structure of 2719-05-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2719-05-3 ]

CAS No. :2719-05-3 MDL No. :MFCD00027653
Formula : C17H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEXMNSOPAKOPEF-UHFFFAOYSA-N
M.W : 282.34 Pubchem ID :94990
Synonyms :
NSC 12407;BRD-K4477;Functional Hits 1;Methylenebis-4,4'-acetanilide
Chemical Name :N,N'-(Methylenebis(4,1-phenylene))diacetamide

Calculated chemistry of [ 2719-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.52
TPSA : 58.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.181 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.121 mg/ml ; 0.000429 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.09
Solubility : 0.000229 mg/ml ; 0.000000811 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.64

Safety of [ 2719-05-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P264-P280-P301+P330+P331-P312 UN#:3077
Hazard Statements:H302-H361-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2719-05-3 ]

* 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 [ 2719-05-3 ]

[ 2719-05-3 ] Synthesis Path-Downstream   1~14

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  • 3,6-diamino-thioxanthylium; chloride [ No CAS ]
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YieldReaction ConditionsOperation in experiment
84% With pyridine; dmap; In dichloromethane; at 25℃; for 12.0h;Inert atmosphere; To a solution of 2a (50 mg, 0.25 mmol), pyridine (47 mg, 0.60 mmol), and 4-(dimethylamino)pyridine (1 mg) in CH2Cl2 (2.5 mL) was added acetic anhydride (56 mg, 0.55 mmol) at 0 °C, and the mixture was stirred at 25 °C for 12 h. The reaction mixture was poured into water (10 mL) and extracted with AcOEt (50 mL .x. 2). The organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure. To the residue was added Et2O (10 mL), and the resulting precipitates were collected by filtration to give 2b (59 mg, 0.21 mmol, 84percent) as a colorless solid. Mp: 224-225 °C (dec). 1H NMR (DMSO-d6): delta 2.02 (s, 6H), 3.80 (s, 2H), 7.11 (d, J = 8.2 Hz, 4H), 7.48 (d, J = 8.2 Hz, 4H), 9.88 (br, 2H). 13C NMR (DMSO-d6): delta 24.2, 40.2, 119.3, 129.0, 136.3, 137.5, 168.3. IR (ATR): 1650 cm-1. MS (EI): m/z 282 (M+). Anal. Calcd for C17H18N2O2: C, 72.32; H, 6.43; N, 9.92. Found: C, 72.21; H, 6.42; N, 9.91.
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