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Chemical Structure| 95-23-8 Chemical Structure| 95-23-8
Chemical Structure| 95-23-8

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CAS No.: 95-23-8

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Product Details of [ 95-23-8 ]

CAS No. :95-23-8
Formula : C7H7N3O
M.W : 149.15
MDL No. :MFCD00053555
InChI Key :BCXSVFBDMPSKPT-UHFFFAOYSA-N
Pubchem ID :66765

Safety of [ 95-23-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 95-23-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 9
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 3.0
Molar Refractivity 43.32
TPSA ?

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

74.67 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.76
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

0.44
Log Po/w (WLOGP)?

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

0.45
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.

0.25
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

1.45
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.67

Water Solubility

Log S (ESOL):?

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

-1.65
Solubility 3.36 mg/ml ; 0.0225 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.58
Solubility 3.96 mg/ml ; 0.0266 mol/l
Class?

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

Very 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

-2.44
Solubility 0.542 mg/ml ; 0.00363 mol/l
Class?

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

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

 No
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

 No
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.

-6.9 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

 1.0
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<1.0
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)

 1.48

Application In Synthesis [ 95-23-8 ]

* 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 [ 95-23-8 ]

[ 95-23-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 95-23-8 ]
  • [ 1570-05-4 ]
  • [ 870090-75-8 ]
YieldReaction ConditionsOperation in experiment
45.7% With benzotriazol-1-ol; diisopropyl-carbodiimide; In DMF (N,N-dimethyl-formamide); at 20℃; for 16h; D) 3, 4-Dibenzyloxy-(5-N-2-oxo-2, 3-dihydro-1H-benzoimidazolyl) benzamide.; 1,3- N, N-Diisopropylcarbodiimde (0.945 g; 7.5 mmol) was added to a solution of 3,4-dibenzyloxy benzoic acid (1.67 g, 5 mmol), 5-amino-2, 3-dihydro-lH- benzoimidazol-5-one (0.745 g, 5 mmol) and 1-hydroxybenzotriazole (0.675 g, 5 mmol) in anhydrous N, N - dimethylformamide (20 ml). After stirring for 16 hrs at room temperature the reaction mixture was poured in water (100 ml). The pH of the mixture was adjusted to 2 with IN hydrochloric acid and stirred for 30 minutes. Filtration and washing the product with ethyl acetate (3 x 10 ml) provided 1.06 grams of 3,4-dibenzyloxy-(5-N-2-oxo-2, 3-dihydro-1H-benzoimidazolyl) benzamide. (Yield = 45.7percent). 1H NMR (CD3)2SO 9.94 (1H, s) 7.65 - 7.2 (14H, m) 7.09 (2H, d, J 8Hz) 5.1 (4H, s)
  • 2
  • [ 234082-35-0 ]
  • [ 95-23-8 ]
  • methyl 3-chloro-4-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1% To a solution of compound 10f (834 mg, 4.4 mmol) and compound9 (550 mg, 3.7 mmol) in DMSO (5 mL) was added DIPEA(1.3 mL, 7.4 mmol) at rt. The mixture was stirred at 100 C for 1d and heated under microwave irradiation at 160 C for 2 h. Thereaction mixture was cooled to rt, diluted with EtOAc and water,and extracted with EtOAc. The extract was washed with waterand brine, dried over Na2SO4, and then evaporated. The residualsolid was suspended in EtOAc and insoluble materials wereremoved by filtration. The filtrate was purified by silica gel columnchromatography (EtOAc:MeOH = 10:0 to 9:1). The fractions werecombined and evaporated. The residual solid was suspended inEtOAc, collected by filtration, washed with EtOAc, and dried to givecompound 1f (17 mg, 0.05 mmol, 1%) as an off-white solid. 1HNMR(DMSO-d6) d 3.78 (3H, s), 6.80-6.95 (4H, m), 7.66 (1H, dd, J = 8.7,2.0 Hz), 7.85 (1H, d, J = 2.0 Hz), 8.03 (1H, s), 10.61 (1H, brs), 10.62(1H, brs). MS m/z 318 (M+H)+. Mp 304-306 C. Anal. Calcd for C15-H12ClN3O30.3H2O: C, 55.75; H, 3.93; N, 13.00. Found: C, 55.93; H,3.86; N, 12.75.
  • 3
  • [ 95-23-8 ]
  • [ 475216-25-2 ]
  • N-methyl-3-nitro-4-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 120℃; A stirred solution of <strong>[475216-25-2]4-fluoro-N-methyl-3-nitrobenzamide</strong>46 (200 mg), 5-amino-lH- benzo[d]imidazol-2(3H)-one50 (151 mg) and N,N-diisopropylethylamine (264 mu) in N-methyl-2- pyrrolidinone (1 ml) was heated at 120 C overnight. The reaction mixture was then cooled to room temperature and the crude product was collected by filtration, washed with water, and then dried in vacuo at 40 C to afford N-methyl-3-nitro-4-((2-oxo-2,3-dihydro-lH-benzo[d]imidazol- 5-yl)amino)benzamide (296 mg, 90%) as a red solid which was used in the next step without further purification. MS (ISP): 328.0 ([M+H]+).
 

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