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Chemical Structure| 24517-64-4 Chemical Structure| 24517-64-4
Chemical Structure| 24517-64-4

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CAS No.: 24517-64-4

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Product Details of [ 24517-64-4 ]

CAS No. :24517-64-4
Formula : C6H5N3
M.W : 119.12
SMILES Code : N#CC1=CC=CN=C1N
MDL No. :MFCD00128867
InChI Key :YYXDQRRDNPRJFL-UHFFFAOYSA-N
Pubchem ID :818259

Safety of [ 24517-64-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501

Calculated chemistry of [ 24517-64-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 33.36
TPSA ?

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

62.7 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.98
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

0.77
Log Po/w (WLOGP)?

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

0.54
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.

-0.43
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

0.62
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.5

Water Solubility

Log S (ESOL):?

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

-1.56
Solubility 3.3 mg/ml ; 0.0277 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.

-1.67
Solubility 2.56 mg/ml ; 0.0215 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

-1.7
Solubility 2.37 mg/ml ; 0.0199 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

 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.

-6.48 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

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)

 1.48

Application In Synthesis of [ 24517-64-4 ]

* 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 [ 24517-64-4 ]

[ 24517-64-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24517-64-4 ]
  • [ 133427-07-3 ]
  • 2
  • [ 24517-64-4 ]
  • [ 709652-82-4 ]
YieldReaction ConditionsOperation in experiment
100% With bromine; sodium carbonate; acetic acid; at 20℃; for 0.5h; Example 1; 2-amino-5-bromopyridine-3--carbonitrile (2); [00140] 2-aminopyridine-3-carbonitrile 1 (0.56g, 4.6 mmol) was dissolved in 10 mL HOAc, to which one equivalent of Na2CO3 was added. Then, 1.1 equivalent of Br2 was added dropwise and reaction mixture was stirred at room temperature for 30 minutes. Orange precipitation was formed and filtered off to obtain the desired compound 2 in quantitative yield. The compound was carried on without further purification.
98% With N-Bromosuccinimide; ammonium acetate; In acetonitrile; at 0℃; for 12h; To a solution of 2-aminonicotinonitrile (10 g, 84 mmol) in dry MeCN (200 ml) NH4Ac (0.64 g, 8.2 mmol) was added. The reaction was cooled to 0 C and NBS (16.44 g,92.4 mmol) was added all at once. After 12 h, solvent was removed under the reduced pressure and 5% hydrochloric acid (360 ml) was added until most of product was redissolved. Resulting solution was filtered, cooled to 0 C, and basified to pH > 10 with 6 M NaOH (200 ml).In 20 min, crystals were collected, washed on the filter with large amount of water and dried in vacuo affording 2-amino-5-bromo-3-pyridinecarbonitrile (Lacbay et al.2014). White crystal; yield 98%; 193-194 C; 1H NMR (400 MHz, DMSO-d6) delta 8.27 (d, J = 2.5 Hz, 1H, H-4),8.14 (d, J = 2.5 Hz, 1H, H-6), 7.13 (s, 2H, NH2); 13C NMR(100 MHz, DMSO-d6) delta 159.22 (C-2), 154.16 (C-6), 144.01(C-4), 116.19 (C?N), 104.28 (C-3), 91.39 (C-5); HRMS(ESI) m/z: calculated for C6H5BrN3+ [M + H]+: 197.9667; found: 197.9670.
96% With bromine; sodium carbonate; In acetic acid; at 20℃; for 0.833333h; 8.1 Compound 9: 2-Aminonicotinonitrile 8 (100 g, 0.839 mol) was dissolved in HOAc (800 mL) . To the solution was added Na2C03 (88.97 g, 0.839 mol). Then, Br2 (46.4 mL, 0.923 mol) was added dropwise. The reaction mixture was stirred at room temperature for 50 min. To the mixture was added water (600 mL) . The mixture was cooled to about 5C. The precipitate thus formed was collected by filtration and dried to give compound 9 (207 g, 96%) .
96% With bromine; sodium carbonate; acetic acid; at 20℃; for 0.833333h; Compound 9: 2-Aminonicotinonitrile 8 (100 g, 0.839 mol) was dissolved in HOAc (800 mL). To the solution was added Na2CO3 (88.97 g, 0.839 mol). Then, Br2 (46.4 mL, 0.923 mol) was added dropwise. The reaction mixture was stirred at room temperature for 50 min. To the mixture was added water (600 mL). The mixture was cooled to about 5 C. The precipitate thus formed was collected by filtration and dried to give compound 9 (207 g, 96%).
94.6% With bromine; sodium carbonate; acetic acid; at 20℃; for 18h;Inert atmosphere; Step 1: Preparation of 2-amino-5-bromonicotinonitrile (42) 2-Aminonicotinonitrile (95.0 g, 0.80 mol, 1.0 eq) was dissolved in HOAc (2 L) and then Na2CO3 (93.1 g, 0.88 mol, 1.1 eq) was added. Then Br2 (142.6 g, 0.88 mol, 1.1 eq) in HOAc (2 L) was added dropwise to the mixture. The resulting mixture was stirred at room temperature for 18 hours, which was then poured into ice water (10 L), filtered, washed with water (2 L×2) and dried to give the pure intermediate 42 (150.0 g, 0.75 mol, 94.6%). 1H NMR (400 MHz, DMSO-d6) delta 8.28-8.27 (d, J=2.4 Hz, 1H), 8.15-8.14 (d, J=2.4 Hz, 1H), 7.13 (s, 2H).
80% With bromine; sodium carbonate; acetic acid; at 20℃; for 1h; To a solution of 2-aminonicotinonitrile (1.5 g, 12.5 mmol, 1.0 eq.) in AcOH (30 mL) was added Na2003 (1.3 g, 12.5 mmol). Bromine (0.7 ml, 13.8 mmol) was added drop wise to the resulting suspension and reaction mixture was stirred at rt for 1 h. The orange precipitate formed was collected by filtration, washed with water and dried to afford 2.0 g (80%) of 1-34 as a yellow solid. NMR (400 MHz, DMSO) 6 8.27 (5, 1 H), 8.15 (5, 1 H), 7.12 (brs, 2H).
78% With bromine; In acetic acid; at 10 - 20℃; for 22h; Bromine (1.1 mL, 21 mmol) in ACOH (3 mL) was added dropwise to a solution of 2-AMINO-NICOTINONITRILE (1.00 g, 8.4 mmol) in ACOH (20 mL) at 10 C. The orange mixture was stirred for 22 hours at ambient temperature then diluted with ether (100 mL). The resultant precipitated salt was filtered, washed with ether and dried on air. The precipitate was suspended in water (100 mL), neutralized with 1N NAOH, filtered, washed with water and dried on air to give 1.29 g (78%) title COMPOUND. LH NMR (300 MHz, DMSO-d6) 8 8.27 (d, J= 2. 5HZ, 1H), 8. 14 (d, J= 2. 5HZ, 1H), 7.13 (s, br, 2H). MS (ESI) INULE : 197.9655 (M+H) +.
73% With bromine; sodium carbonate; acetic acid; at 0 - 20℃; for 2h; 1.1 2-Amino-5-bromo-nicotinonitrile To a solution of 2-amino-nicotinonitrile (0.50 g; 4.11 mmol) in acetic acid (10 mL) was added sodium carbonate (0.48 g; 4.52 mmol) at 0 C followed by the dropwise addition of bromine (0.74 g; 4.52 mmol). The reaction mixture was stirred at ambient temperature for 2 h. The solvent was evaporated under vacuum, the residue was suspended in water (50 mL), filtered by suction and dried to afford the title compound (0.60 g; 73%). The product was used in the next step without further purification; 1H NMR (400 MHz, DMSO-d6) delta 8.26 (d, J = 2.5 Hz, 1 H), 8.14 (d, J = 2.5 Hz, 1H), 7. 3 (brs, 2H); LC/MS (B), Rt: 2.59 min; (M+2H) 200.
69% With dihydrogen peroxide; 1-butylpyridinium bromide; toluene-4-sulfonic acid; In 1,2-dimethoxyethane; at 80℃; for 24h;Schlenk technique; Inert atmosphere; Green chemistry; General procedure: To a mixture of 2-aminopyridine (0.5 mmol, 1 equiv), p-TSA (0.4 mmol,0.8 equiv), 1-butylpyridinium bromide (1.5 mmol, 3 equiv) in a 50 mL Schlenk tube were added 1,2-dimethoxyethane (2 mL) under air. Then H2O2 (1.2 mmol, 2.4 equiv) was added. The mixture was stirred at 80C for 24 h. And then the mixture was purified by silica gel column chromatography (petroleum ether/ethyl acetate) to give the products.
With bromine; sodium carbonate; acetic acid; at 20℃; for 2h; To a stirred solution of compound 1 (560 mg) in HOAc (14 mL) was added sodium carbonate (487 mg, ) and bromine (808 mg)at room temperature. The reaction mixture was stirred at room temperature for 2h. The resulting solids were collected by filtration and dried in vacuum to give compound 2
With bromine; sodium carbonate; acetic acid; at 20℃; for 2h; Step-1 [0068] To a stirred solution of compound 1 (560 mg) in HOAc (14 mL) was added sodium carbonate (487 mg,) and bromine (808 mg) at room temperature. The reaction mixture was stirred at room temperature for 2 h. The resulting solids were collected by filtration and dried in vacuum to give compound 2

  • 3
  • [ 24517-64-4 ]
  • [ 702-79-4 ]
  • [ 1514005-20-9 ]
YieldReaction ConditionsOperation in experiment
92% With aluminum tri-bromide; carbon tetrabromide; In neat (no solvent); at 15 - 20℃; for 0.0833333h;Green chemistry; General procedure: A mixture of the appropriate adamantane/norbornane (1 mmol), amine (1 mmol), AlBr3 (0.5 mmol) and CBr4 (0.5 mmol) was ground in a mortar and pestle at room temperature till the completion of reaction as indicated by TLC (5-10 min). The product of azole derivatives were purified by recrystallization from ethyl alcohol, and the other amine derivatives were purified by column chromatography using ethyl acetate and petroleum ether mixtures as the mobile phase.
 

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