Home Cart Sign in  
Chemical Structure| 2875-79-8 Chemical Structure| 2875-79-8

Structure of 2875-79-8

Chemical Structure| 2875-79-8

*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 [ 2875-79-8 ]

CAS No. :2875-79-8
Formula : C16H13N3O
M.W : 263.29
SMILES Code : O=C(N1C=CN=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
MDL No. :MFCD02585208
InChI Key :FYSIBSOBMCDYHZ-UHFFFAOYSA-N
Pubchem ID :661299

Safety of [ 2875-79-8 ]

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

Computational Chemistry of [ 2875-79-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 20
Num. arom. heavy atoms 17
Fraction Csp3 0.0
Num. rotatable bonds 4
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 78.04
TPSA ?

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

38.13 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.53
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

3.02
Log Po/w (WLOGP)?

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

3.69
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.

2.55
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

1.55
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.67

Water Solubility

Log S (ESOL):?

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

-3.74
Solubility 0.0479 mg/ml ; 0.000182 mol/l
Class?

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

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.49
Solubility 0.086 mg/ml ; 0.000327 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

-4.73
Solubility 0.00489 mg/ml ; 0.0000186 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

No
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

Yes
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

Yes
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.

-5.76 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

0.0 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<0.0
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)

2.43

Application In Synthesis of [ 2875-79-8 ]

* 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 [ 2875-79-8 ]

[ 2875-79-8 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
The following compounds were found to give greater than 70 percent control of mildew in both tests. ... 1-(N-2-chlorobenzyl-N-2-phenethylcarbamoyl)imidazole 1-(N-2,4-dichlorobenzyl-N-2-chlorophenylcarbamoyl)imidazole 1-(N,N-bis-phenylcarbamoyl)imidazole
  • 3
  • [ 416844-85-4 ]
  • [ 2875-79-8 ]
  • [ 899809-61-1 ]
YieldReaction ConditionsOperation in experiment
84% Example 1 - Preparation of Amide-Method A(R) The following procedures can be operated on either the racemic or the enantiopure starting butyn-2-ol. To a stirred solution of sulfuric acid (cone, 40//L) in THF (24OmL) were sequentially added (R)-3 butyn-2-ol (40g, 0.57 mol) and then hexamethyldisilazane (49.6g, 0.31 mol) at room temperature. The solution was refluxed for 3-4 hours and then slowly cooled to -4O0C. The resulting mixture was slowly charged in hexyllithium (2.5M in hexane, 249 mL, 0.62 mol) while maintaining the temperature at -40 0C. This solution and a solution of <strong>[2875-79-8]diphenylcarbamylimidazole</strong> (180 g, 0,68 mol) in a mixed solvent of THF (1088mL) and toluene (435 mL) were mixed using pumps through a chilled static mixer and directly quenched into 5N sulfuric acid (56OmL, -50C). The quenched solution was warmed to 250C and stirred for 1 hour. The organic layer was separated, washed with 5N sulfuric acid (80 mL) and then twice with 10% brine (20OmL each EPO <DP n="29"/>time). The pH of the final brine wash was adjusted to 5-7 with a 5% NaHCO3 solution. The organic layer was then distilled and replaced with toluene (440 ml_). The toluene solution was added to heptane (40OmL) at 850C, cooled slowly to 2O0C and filtered. The filtered cake was washed with a mixed solution of toluene (8OmL) and heptane (SOmL). Ths cake was then dried in a vacuum oven at 50GC to afford the title compound in 84% molar yield (120.6g, purity 99%). Mp 1050C.1H NMR (400MHz, DMSO-d6) δ 1.04 (d, J=6.4Hz, 3H), δ 4.27 (dq, J=5.6 Hz, 6.4Hz, 1H), δ 5.49 (d, J = 5.6 Hz, 1H), δ 7.2-7.5 (m, 10H); 13C NMR (DMSO-d6) δ 23.7, 56.3, 76.9, 96.4, 126.8, 127.0, 128.5, 129.2, 129.4, 129.6, 141.5, 142.2, 152.9.
The following procedures can be operated on either the racemic or the enantiopure starting butyn-2-ol. To a stirred solution of sulfuric acid (cone, 40 μL) in THF (240 mL) were sequentially added (R) -3 butyn-2-ol (40 g, 0.57 mol) and then hexylmethyldisilazane (49.6g, 0.31 mol) at room temperature. The solution was refluxed for 3-4 hours and then slowly cooled to -400C. The resulting mixture was slowly charged in hexyllithium (2.5M in hexane, 249 mL, 0.62 mol) while maintaining the temperature at -40 0C. This solution and a solution of <strong>[2875-79-8]diphenylcarbamylimidazole</strong> (180 g, 0,68 mol) in a mixed solvent of THF (1088 mL) and toluene (435 mL) were mixed using pumps through a chilled static mixer and directly quenched into 5N sulfuric acid (560 mL, -50C). The quenched solution was warmed to 250C and stirred for 1 hour. The organic layer was separated, washed with 5N sulfuric acid (80 mL) and then twice with 10% brine (200 mL each time). The pH of the final brine wash was adjusted to 5-7 with a 5% NaHCU3 solution. The organic layer was then distilled and replaced with toluene (440 mL) . The toluene solution was added to heptane (40OmL) at 850C, cooled slowly to 200C and filtered. The filtered cake was washed with a mixed solution of EPO <DP n="40"/>toluene (80 mL) and heptane (80 mL). The cake was then dried in vacuum oven at 500C to afford the title compound in 84% molar yield (120.6 g, purity 99%). Mp 1050C. 1H NMR (400MHz, DMSOd6) δ 1.04 (d, J=6.4Hz, 3H), δ 4.27 (dq, J=5.6 Hz, 6.4 Hz, IH), δ 5.49 (d, J = 5.6 Hz, IH), δ 7.2-7.5 (m, 10H); 13C NMR (DMSO-d6) δ 23.7, 56.3, 76.9, 96.4, 126.8, 127.0, 128.5, 129.2, 129.4, 129.6, 141.5, 142.2, 152.9.
  • 4
  • [ 122-39-4 ]
  • [ 530-62-1 ]
  • [ 2875-79-8 ]
  • 5
  • [ 2875-79-8 ]
  • [ 103-49-1 ]
  • [ 1392831-40-1 ]
  • 6
  • [ 120-72-9 ]
  • [ 2875-79-8 ]
  • N,N-diphenyl-1H-indole-3-carboxamide [ No CAS ]
  • 7
  • [ 2875-79-8 ]
  • [ 607-00-1 ]
YieldReaction ConditionsOperation in experiment
88% With sodium tetrahydroborate; In tetrahydrofuran; water; at 20℃; General procedure: To a solution of compound a 1.0mmol in THF (8mL) at room temperature, NaBH4 (3.0mmol for N-aliphatic substituted carbonylimidazolides and 1.0mmol for N-aromatic substituted carbonylimidazolides) in 1mL H2O was added with vigorous stirring. The progress of the reaction was monitored by TLC. After the reaction was complete, the reaction mixture was cooled with ice water, 1 M HCl was added carefully till pH=2-3. The solution was extracted with dichloromethane (3×20mL) and the organic layers were combined. The organic extract was washed with brine, dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The crudes were purified by silica gel column chromatography.
  • 8
  • [ 2875-79-8 ]
  • [ 552-82-9 ]
YieldReaction ConditionsOperation in experiment
78% With sodium tetrahydroborate; iodine; In tetrahydrofuran; at 20 - 66℃; for 6h; 500 mg (1.9 mmol) of <strong>[2875-79-8]N,N-diphenyl-1-imidazolecarboxamide</strong> was added to a 50 mL round bottom flask, and dissolved in 20 mL of THF.359 mg (9.5 mmol) of sodium borohydride and 482 mg (1.9 mmol) of iodine were added thereto under stirring at room temperature, and the mixture was transferred to an oil bath at 66 C to reflux.The reaction progress was detected by TLC, and the reaction liquid was completely obtained after the reaction for 6 hours.Then, the obtained reaction liquid was washed with 5% hydrochloric acid, water, 5% sodium hydroxide and water in an ice bath, and after washing, it was extracted twice with 50 mL of dichloromethane, and the organic layer was washed with saturated brine. Dry with anhydrous sodium sulfate. The dried solution is then steamed to remove the solution.And the crude product is separated and purified by column chromatography.The target product N-methyldiphenylamine 271 mg was obtained in a yield of 78%.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 2875-79-8 ]

Aryls

Chemical Structure| 13114-72-2

A741526 [13114-72-2]

3-Methyl-1,1-diphenylurea

Similarity: 0.75

Chemical Structure| 7164-98-9

A469615 [7164-98-9]

1-Phenyl-1H-imidazole

Similarity: 0.72

Chemical Structure| 611-92-7

A114940 [611-92-7]

1,3-Dimethyl-1,3-diphenylurea

Similarity: 0.71

Chemical Structure| 517918-82-0

A137384 [517918-82-0]

1-(3-Aminophenyl)-3-methylimidazolidin-2-one

Similarity: 0.70

Chemical Structure| 14813-85-5

A145795 [14813-85-5]

1-Phenyl-1H-benzo[d]imidazol-2(3H)-one

Similarity: 0.70

Amides

Chemical Structure| 52099-72-6

A440024 [52099-72-6]

1-(Prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one

Similarity: 0.77

Chemical Structure| 13114-72-2

A741526 [13114-72-2]

3-Methyl-1,1-diphenylurea

Similarity: 0.75

Chemical Structure| 55662-66-3

A123740 [55662-66-3]

Imidazo[1,2-c]pyrimidin-5(6H)-one

Similarity: 0.72

Chemical Structure| 611-92-7

A114940 [611-92-7]

1,3-Dimethyl-1,3-diphenylurea

Similarity: 0.71

Chemical Structure| 14813-85-5

A145795 [14813-85-5]

1-Phenyl-1H-benzo[d]imidazol-2(3H)-one

Similarity: 0.70

Ureas

Chemical Structure| 13114-72-2

A741526 [13114-72-2]

3-Methyl-1,1-diphenylurea

Similarity: 0.75

Chemical Structure| 611-92-7

A114940 [611-92-7]

1,3-Dimethyl-1,3-diphenylurea

Similarity: 0.71

Chemical Structure| 102-07-8

A165076 [102-07-8]

1,3-Diphenylurea

Similarity: 0.64

Chemical Structure| 3564-73-6

A127850 [3564-73-6]

10,11-Dihydro-5H-dibenzo[b,f]azepine-5-carboxamide

Similarity: 0.59

Chemical Structure| 6268-43-5

A424352 [6268-43-5]

1,3-Di(pyridin-2-yl)urea

Similarity: 0.57

Amines

Chemical Structure| 13114-72-2

A741526 [13114-72-2]

3-Methyl-1,1-diphenylurea

Similarity: 0.75

Chemical Structure| 611-92-7

A114940 [611-92-7]

1,3-Dimethyl-1,3-diphenylurea

Similarity: 0.71

Chemical Structure| 517918-82-0

A137384 [517918-82-0]

1-(3-Aminophenyl)-3-methylimidazolidin-2-one

Similarity: 0.70

Chemical Structure| 54732-89-7

A167720 [54732-89-7]

5-Amino-1-methyl-1H-benzo[d]imidazol-2(3H)-one

Similarity: 0.66

Chemical Structure| 53439-88-6

A980494 [53439-88-6]

5-Amino-1,3-dimethyl-1H-benzo[d]imidazol-2(3H)-one

Similarity: 0.66