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[ CAS No. 2893-33-6 ] {[proInfo.proName]}

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Chemical Structure| 2893-33-6
Chemical Structure| 2893-33-6
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Product Details of [ 2893-33-6 ]

CAS No. :2893-33-6 MDL No. :MFCD00129021
Formula : C7H3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XNPMXMIWHVZGMJ-UHFFFAOYSA-N
M.W :129.12 Pubchem ID :76164
Synonyms :

Calculated chemistry of [ 2893-33-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.67
TPSA : 60.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 0.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.69
Solubility : 2.64 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 1.97 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.895 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 2893-33-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2893-33-6 ]

* 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.

  • Upstream synthesis route of [ 2893-33-6 ]
  • Downstream synthetic route of [ 2893-33-6 ]

[ 2893-33-6 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 499-83-2 ]
  • [ 2893-33-6 ]
YieldReaction ConditionsOperation in experiment
88% With phosphorus pentachloride; ammonia In acetonitrile at -40 - 20℃; for 2 h; The liquid ammonia (0.5 ml) and acetonitrile (50 ml) at -40 ° C in cold bath, adding pyridine -2,6-dicarboxylic acid (1.67g), to 0 °C, batch by adding phosphorus pentachloride (4g), is omitted, stirring the mixture at room temperature for 2 hours, the response finishes, concentrated under reduced pressure, the residue is dissolved with methylene chloride, washed with saturated sodium bicarbonate to neutral, anhydrous magnesium sulphate dried, concentrated, precipitated solid, the resulting solid is recrystallized with isopropyl alcohol, to obtain white crystal of 2,6-di-cyano pyridine (1.13g). The yield is 88percent.
Reference: [1] Patent: CN105503716, 2016, A, . Location in patent: Paragraph 0016
[2] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[3] Chemical Communications, 2017, vol. 53, # 42, p. 5718 - 5720
  • 2
  • [ 5431-44-7 ]
  • [ 2893-33-6 ]
YieldReaction ConditionsOperation in experiment
91% With ammonium acetate; phenyltrimethylammonium tribromide In dichloromethane at 20℃; for 16 h; General procedure: to a solution of 2-pyridinecarbaldehyde 1 (54 mg, 0.5 mmol) and ammonium acetate (385mg, 5.0 mmol) in MeCN )6ml), was added trimethylphenylammonium tribromide (376 mg, 1.0 mmol) at room temperature. after stirring for 21 h at rt, the reaction mixture was treated with 0.5 M aq Na2S2O3(10 ml), 1.0 M NaHCO3 )15 ml) and extracted with EtOAc (60 mL). The organic layer was washed with 0.5 M Na2S2O3 and successively washed with saturated aq.NaCl, and dried over MgSO4.
Reference: [1] Heterocycles, 2016, vol. 92, # 10, p. 1796 - 1802
[2] Synthetic Communications, 2004, vol. 34, # 20, p. 3743 - 3749
  • 3
  • [ 4663-97-2 ]
  • [ 2893-33-6 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1983, p. 1133[2] Khimiya Geterotsiklicheskikh Soedinenii, 1983, vol. 19, # 10, p. 1419
[3] Tetrahedron, 2018, vol. 74, # 21, p. 2641 - 2649
[4] Chemical Communications, 2017, vol. 53, # 42, p. 5718 - 5720
[5] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[6] Tetrahedron Asymmetry, 2010, vol. 21, # 9-10, p. 1221 - 1225
[7] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 88,102
[8] Collection of Czechoslovak Chemical Communications, 1959, vol. 24, p. 36,43
[9] Journal of Organic Chemistry, 1983, vol. 48, # 16, p. 2635 - 2639
[10] Journal of the Chemical Society - Dalton Transactions, 1999, # 15, p. 2433 - 2440
[11] Angewandte Chemie - International Edition, 2012, vol. 51, # 23, p. 5642 - 5646
  • 4
  • [ 626-05-1 ]
  • [ 2893-33-6 ]
YieldReaction ConditionsOperation in experiment
34% With palladium diacetate; sodium carbonate In 1-methyl-pyrrolidin-2-one at 130℃; for 9 h; Inert atmosphere; Green chemistry General procedure: Aryl bromide (6.0 mmol), K4[Fe(CN)6]·3H2O (2.4 mmol),Na2CO3 (6.0 mmol) and Pd(OAc)2 catalyst (0.2 molpercent relative tothe aryl bromide) were mixed in NMP (12 mL) in a 25‐mLflame‐dried double‐neck round‐bottom flask and heated withstirring at 130 °C under argon. The progress of the reaction wasmonitored by GC‐MS. At the end of the reaction, the mixturewas cooled to room temperature. Samples were quenched withH2O (or with sat. NH4Cl when pyridines were used as substrates),and extracted with EtOAc (25 mL × 3). The organiclayer was washed with water (15 mL × 3) and 5percent NH3·H2O (15mL × 2), and then dried over Na2SO4. Evaporation of the solventleft the crude product, which was further purified by columnchromatography over silica gel (60–120 mesh) eluting withpetroleum ether/ethyl acetate to afford the pure aryl nitrile.1,4‐Dicyanobenzene (1b, DCB). 1H NMR (CDCl3, 400 MHz): δ= 7.80 (s, 4H); 13C NMR (101 MHz, CDCl3): δ = 132.81, 117.00,116.76.
Reference: [1] Chinese Journal of Catalysis, 2017, vol. 38, # 3, p. 583 - 588
  • 5
  • [ 100140-49-6 ]
  • [ 2893-33-6 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 20, p. 3743 - 3749
  • 6
  • [ 773837-37-9 ]
  • [ 1513-65-1 ]
  • [ 2893-33-6 ]
  • [ 3939-15-9 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2011, vol. 54, # 8, p. 411 - 417
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2011, vol. 54, # 8, p. 411 - 417
  • 7
  • [ 626-05-1 ]
  • [ 2893-33-6 ]
Reference: [1] Dalton Transactions, 2014, vol. 43, # 17, p. 6513 - 6524
  • 8
  • [ 5453-67-8 ]
  • [ 2893-33-6 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 42, p. 5718 - 5720
[2] Tetrahedron, 2018, vol. 74, # 21, p. 2641 - 2649
  • 9
  • [ 108-48-5 ]
  • [ 2893-33-6 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 20, p. 3743 - 3749
  • 10
  • [ 1195-59-1 ]
  • [ 2893-33-6 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 20, p. 3743 - 3749
  • 11
  • [ 10129-71-2 ]
  • [ 2893-33-6 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 20, p. 3743 - 3749
  • 12
  • [ 2402-98-4 ]
  • [ 7677-24-9 ]
  • [ 2893-33-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 2, p. 565 - 571
  • 13
  • [ 3739-94-4 ]
  • [ 2893-33-6 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
  • 14
  • [ 626-05-1 ]
  • [ 2893-33-6 ]
Reference: [1] ChemSusChem, 2017, vol. 10, # 11, p. 2348 - 2351
  • 15
  • [ 2893-33-6 ]
  • [ 52368-18-0 ]
  • [ 4663-97-2 ]
Reference: [1] Inorganica Chimica Acta, 2010, vol. 363, # 6, p. 1092 - 1096
[2] Inorganica Chimica Acta, 2010, vol. 363, # 6, p. 1092 - 1096
[3] Chemische Berichte, 1959, vol. 92, p. 2616,2619
  • 16
  • [ 773837-37-9 ]
  • [ 1513-65-1 ]
  • [ 2893-33-6 ]
  • [ 3939-15-9 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2011, vol. 54, # 8, p. 411 - 417
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2011, vol. 54, # 8, p. 411 - 417
  • 17
  • [ 2893-33-6 ]
  • [ 56613-80-0 ]
  • [ 128249-70-7 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 18, p. 6389 - 6396
  • 18
  • [ 2893-33-6 ]
  • [ 56613-80-0 ]
  • [ 128249-70-7 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 18, p. 6389 - 6396
[2] Tetrahedron Asymmetry, 1999, vol. 10, # 19, p. 3803 - 3809
  • 19
  • [ 2893-33-6 ]
  • [ 7480-35-5 ]
  • [ 185346-09-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 4, p. 989 - 992
[2] Organic Letters, 2011, vol. 13, # 21, p. 5754 - 5757
  • 20
  • [ 2893-33-6 ]
  • [ 185346-09-2 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
  • 21
  • [ 2893-33-6 ]
  • [ 112245-13-3 ]
  • [ 118949-63-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 7, p. 1864 - 1868[2] Angew. Chem., 2017, vol. 129, # 7, p. 1890 - 1894,5
[3] Synlett, 2005, # 15, p. 2321 - 2324
  • 22
  • [ 2893-33-6 ]
  • [ 112245-13-3 ]
  • [ 118949-63-6 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 19, p. 3803 - 3809
  • 23
  • [ 2893-33-6 ]
  • [ 20989-17-7 ]
  • [ 174500-20-0 ]
Reference: [1] Synlett, 2005, # 15, p. 2321 - 2324
  • 24
  • [ 2893-33-6 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
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