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Chemical Structure| 1877-72-1 Chemical Structure| 1877-72-1

Structure of 1877-72-1

Chemical Structure| 1877-72-1

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CAS No.: 1877-72-1

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Product Details of [ 1877-72-1 ]

CAS No. :1877-72-1
Formula : C8H5NO2
M.W : 147.13
SMILES Code : O=C(O)C1=CC=CC(C#N)=C1
MDL No. :MFCD00002486
InChI Key :GYLKKXHEIIFTJH-UHFFFAOYSA-N
Pubchem ID :15875

Safety of [ 1877-72-1 ]

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

Computational Chemistry of [ 1877-72-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 38.12
TPSA ?

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

61.09 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.13
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

1.48
Log Po/w (WLOGP)?

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

1.26
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.

0.97
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

1.18
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.2

Water Solubility

Log S (ESOL):?

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

-2.02
Solubility 1.4 mg/ml ; 0.0095 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.

-2.37
Solubility 0.628 mg/ml ; 0.00427 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

-1.84
Solubility 2.15 mg/ml ; 0.0146 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

 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

 No
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.

-6.15 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.

0.56

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<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)

 1.46

Application In Synthesis of [ 1877-72-1 ]

* 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 [ 1877-72-1 ]

[ 1877-72-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 186581-53-3 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
  • 2
  • [ 67-56-1 ]
  • [ 6952-59-6 ]
  • [ 201230-82-2 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
  • 3
  • [ 6952-59-6 ]
  • [ 201230-82-2 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
  • 4
  • [ 1877-72-1 ]
  • [ 4525-33-1 ]
  • [ 13531-48-1 ]
  • 5
  • [ 67-56-1 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
62% With sulfuric acid; for 12h;Reflux; To a stirred solution of 3-cyanobenzoic acid (XXVII; 6 g; 41 mmol) in methanol (80 mL) was added catalytic sulfuric acid (5 mL). The reaction mixture was heated to a reflux for 12 hours. The reaction mixture was cooled, concentrated under reduced pressure and diluted with water.The aqueous layer was extracted with ethyl acetate (3 x 50 mL). The combined organic layers were washed with sodium bicarbonate, brine, dried over Na2SO4, filtered and concentrated under vacuum to afford methyl 3-cyanobenzoate as a white solid (XXVIII; 3 g, 62percent yield). ?H NMR (400 MHz, CDC13): oe 8.36 (s, 1H), 8.26-8.24 (d, J = 8.0 Hz, 1H), 7.84-7.82 (d, J = 8.0 Hz, 1H), 7.63-7.58 (m 1H), 3.95 (s, 3H).
Preparation H11: Synthesis of 3-(thiazol-2-yl)benzoic Acid Preparation H11, Step 1: 10 g (0.068 mol) of 3-cyano benzoic acid was taken in 150 ml of dry dichloromethane and cooled to 0° C. Added 50 ml of oxalyl chloride drop wise followed by 5 drops of dry DMF. The reaction mixture was stirred at RT overnight. Dichloromethane was removed and dry methanol (50 ml) was added and stirred at rt for 2 h. Excess methanol was removed and the residue was dissolved in ethyl acetate. The ethyl acetate layer was washed with 10percent of sodium bicarbonate, brine and concentrated to give methyl 3-cyanobenzoate (7 g) as a white solid.
11.5 g With sulfuric acid; In toluene; at 70 - 100℃; for 5h; 10.0 g (0.068 mol) of 3-cyanobenzoic acid, 20 ml of toluene, 20 g (0.625 mol) of methanol and 0.4 g (0.004 mol) of concentrated sulfuric acid were placed in a reaction vessel and stirred for 5 hours while dehydrating at an internal temperature of 70 to 100 ° C. . The reaction solution was cooled and water was added to separate the solution. The organic layer was concentrated under reduced pressure to obtain 11.5 g of a white solid. Next, the whole amount of the obtained white solid was placed in a reaction vessel and dissolved in 40 ml of methanol, and 5.3 g (0.076 mol) of hydroxylamine hydrochloride was added thereto. 8.1 g (0.078 mol) of triethylamine was added and the mixture was stirred at 30 to 40 ° C. for 2 hours. The reaction solution was cooled, 8.1 g (0.079 mol) of acetic anhydride was added, and the mixture was further stirred for 30 minutes. After completion of the reaction, the reaction solution was cooled and placed in a pressure-resistant container, 0.67 g of 10percent palladium carbon catalyst and 0.34 g of water were added and reacted under a hydrogen pressure of 0.3 Mpa for 4 hours. The catalyst was separated by filtration and washed with methanol to obtain the desired methanol solution.
  • 6
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
80% 13A Methyl 3-cyanobenzoate Following the process described in example 9 (point A), starting from 3-cyanobenzoic acid, the title compound was prepared as a yellowish oil (80percent yield). 1H N.M.R. (300 MHz, CDCl3) delta ppm: 3.93 (s, 3H); 7.56 (t, 1H); 7.81 (dd, 1H); 8.23 (dd, 1H); 8.29 (d, 1H).
  • 7
  • 3-(5-thiophen-2-ylmethyl-[1,2,4]oxadiazol-3-yl)-benzoic acid [ No CAS ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
79% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 0.5h; To a solution of 3-Cyanobenzoic acid (44.14 g, 300 mmol) in DMF (0.6 L) was added K2CO3 (62.19 g, 450 mmol) and then stirred for 30 min at room temperature. To the suspension was added methyl iodide (28 mL, 450 mmol) over 20 min, and the reaction mixture was stirred further 4 h at room temperature. The reaction mixture was poured to 1.2 L of ice water and stirred for 30 min, and the precipitate was filtered off. The white cake was dissolved in methanol (70 mL), and then re-precipitated in cold water. The desired product was obtained as a white powder with 79percent yield (38 g, 99percent purity by LC/UV). 1H-NMR (CDCl3) delta 8.85 (2H), 8.28 (1H), 8.02 (1H), 4.17 (3H).
  • 8
  • [ 1877-72-1 ]
  • [ 18107-18-1 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
100% In methanol; hexane; toluene; at 20℃; for 1.5h; Example 47AMethyl 3-cyanobenzoate; 100 mg (0.68 mmol) of 3-cyanobenzoic acid are initially charged in 4 ml of toluene and 3.5 ml of methanol, and 0.51 ml (1.02 mnmol) of a 2 M solution of trimethylsilyldiazomethane in n-hexane is added at RT. The reaction mixture is stirred at RT for 1.5 h. After removal of the solvent on a rotary evaporator the residue is dried under reduced pressure. The product is obtained in pure form and is directly reacted further.Yield: 116 mg (100percent of theory)LC-MS (Method 4): Rt=1.93 min; MS (ESIpos): m/z=162 [M+H]+.
62% To a solution of 3-cyanobenzoic acid (7.35 g, 50 mmol) in DCM/ MeOH (80 ml/ 20 ml) is added trimethylsilyldiazomethane (2M solution in ether; 1 eq, 50 mmol) and the mixture is stirred for 1 h. Acetic acid is added dropwise until the yellow colour disappeared. The solvents are then removed in vacuo. The residue is dissolved in DCM and washed with water. The organic phase is dried (MgSO4) and concentrated in vacuo to give the title compound (5 g, 62percent) LC/MS: 93percent MH+, m/z not ionised, Rt = 1.14 mins.
  • 9
  • [ 1877-72-1 ]
  • [ 120351-94-2 ]
  • N-[2-(3-cyanophenoxy)ethyl]-3-cyanobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step 1 Synthesis of N-[2-(3-cyanophenoxy)ethyl]-3-cyanobenzamide: The title compound was obtained from 162 mg (1.1 mmol) of 3-cyanobenzoic acid and 163 mg (1.0 mmol) of <strong>[120351-94-2]3-(2-aminoethoxy)benzonitrile</strong> in the same manner as that of step 4 in Example 1. Yield: 251 mg (0.86 mmol) (86 %) H-NMR (CDCl3) delta 3.92 (2H, dt), 4.19 (2H, t), 6.67 (1H, br), 7.16 (1H, d),7.18 (1H, s), 7.28 (1H, d), 7.40 (1H, t), 7.59 (1H, t), 7.80 (1H, t), 7.80 (1H, d), 8.03 (1H, d), 8.09 (1H, s)
  • 10
  • [ 1877-72-1 ]
  • [ 74-88-4 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
79% To a solution of 3-Cyanobenzoic acid (44.14g, 300mmol) in DMF (0.6 L) was added K2CO3 (62.19g, 450mmol) and then stirred for 30 min at room temperature. To the suspension was added methyl iodide (28 mL, 450 mmol) over 20 min, and the reaction mixture was stirred further 4h at room temperature. The reaction mixture was poured to 1.2L of ice water and stirred for 30 min, and the precipitate was filtered off. The white cake was dissolved in methanol (70 mL), and then re-precipitated in cold water. The desired product was obtained as a white powder with 79percent yield (38g, 99percent purity by LC/UV). 1H-NMR (CDCl3) delta 8.85 (2H), 8.28 (IH), 8.02 (IH), 4.17 (3H).
79% To 44.14 g of 3-cyanobenzoic acid dissolved in 0.6 liter of DMF was added 62. 19 g of potassium carbonate,And the mixture was stirred at room temperature for 30 minutes. To the suspension was added 28 ml (450 mmol) of methyl iodide over 20 minutes,The reaction mixture was stirred at room temperature for 4 hours. The reaction mixture was poured into 1. 2 liters of ice water, stirred for 30 minutes, and the precipitate was filtered off. The white cake was dissolved in 70 ml of methanol and then reprecipitated in cold water.To give methyl 3-cyanobenzoic acid in a yield of 79percent.
  • 11
  • [ 1877-72-1 ]
  • [ 190141-99-2 ]
  • [ 1247884-24-7 ]
YieldReaction ConditionsOperation in experiment
62% A solution of 3-cyanobenzoic acid (1.58 g, 0.01 mol), HOBT (3.03 g, 0.02 mol), EDCI (3.8 g, 0.02 mol), DIEA (2.5 g, 0.02 mol) in DCM (200 mL) was stirred at RT for 15 min. tert-Butyl 3-amino-4-hydroxypyrrolidine-l-carboxylate (2.3 g, 0.01 mol) was added, and the mixture was stirred at RT overnight. The reaction was diluted with DCM, washed with H2O, and dried over Na2SO4. Purification by silica gel chromatography (PE : EtOAc gradient = 8:1 to 2:1) afforded the product tert-butyl 3-(3- cyanobenzamido)-4-hydroxypyrrolidine-l-carboxylate (2 g, 62%) as a white solid. The product was carried directly to the next step.
  • 13
  • [ 1877-72-1 ]
  • [ 3240-34-4 ]
  • [ 13531-48-1 ]
  • 14
  • [ 3452-97-9 ]
  • [ 1877-72-1 ]
  • C17H23NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; at 110℃; for 3h; 50.0 g (0.340 mol) of 3-cyanobenzoic acid, 107.8 g (0.747 mol) of <strong>[3452-97-9]isononyl alcohol</strong> and 1.8 g (0.018 mol) of concentrated sulfuric acid were mixed and stirred for 3 hours while dehydrating at an internal temperature of 110 ° C. After confirming that the raw material disappeared, the reaction mixture was cooled, water was added and extraction / liquid separation operation was carried out, and a 5percent aqueous solution of sodium bicarbonate was added to the obtained organic layer and liquid separation was carried out. The resulting organic layer separated was placed in a separate reaction vessel, 240 ml of methanol was added and 26.6 g (0.382 mol) of hydroxylamine hydrochloride was added. 40.2 g (0.397 mol) of triethylamine was added and the mixture was stirred at an internal temperature of 30 to 40 ° C. for 2 hours. After confirming disappearance of the raw material, the reaction solution was cooled. Next, the reaction solution was placed in a reaction vessel, 40.6 g (0.397 mol) of acetic anhydride was added while cooling, and the mixture was stirred for 30 minutes. After completion of the reaction, the reaction solution was cooled, then placed in a pressure-resistant vessel, and 3.4 g of 10percent palladium carbon catalyst and 1.7 g of water were added, and the mixture was reacted at an inner temperature of 30 ° C. under 0.3 Mpa of hydrogen pressure for 4 hours. The catalyst was separated by filtration and washed with 150 ml of methanol to obtain the desired methanol solution.
  • 15
  • [ 20358-03-6 ]
  • [ 1877-72-1 ]
  • C15H8BrN3OS [ No CAS ]
  • 16
  • [ 20358-03-6 ]
  • [ 1877-72-1 ]
  • C15H10BrN3O2S [ No CAS ]
 

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