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[ CAS No. 3034-31-9 ] {[proInfo.proName]}

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Chemical Structure| 3034-31-9
Chemical Structure| 3034-31-9
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Product Details of [ 3034-31-9 ]

CAS No. :3034-31-9 MDL No. :MFCD00459246
Formula : C12H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FCTZHFATVFONMW-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :220840
Synonyms :

Calculated chemistry of [ 3034-31-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.45
TPSA : 41.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.66
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.721 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.8 mg/ml ; 0.00909 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.00564 mg/ml ; 0.0000284 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 3034-31-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3034-31-9 ]

* 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 [ 3034-31-9 ]
  • Downstream synthetic route of [ 3034-31-9 ]

[ 3034-31-9 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 3034-31-9 ]
  • [ 98273-79-1 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 2
  • [ 55-22-1 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: for 2 h; Reflux
Stage #2: With potassium carbonate In tetrahydrofuran at 20℃; for 24 h;
A solution of isonicotinic acid (14, 5.0 g, 40.6 mmol) in thionyl chloride (40 mL) was heated at reflux for 2 h. After completion of the reaction, thionyl chloride was removed under reduced pressure. THF (50 mL), K2CO3 (16.8 g, 121.9 mmol) and aniline (3.78 g, 40.6 mmol) were added to the residue and the reaction mixture was stirred at room temperature for 24 h. The reaction mixture was diluted with water (100 mL) and extracted with EtOAc (2 x 100 mL). The combined organic layer was concentrated and the residue was recrystallized from EtOAc-hexanes (60:40) to afford the product 15 (8.0 g, 99percent) as a light yellow solid: mp 166-168 °C. IR (KBr) 1344, 1653, 1465, 665 cm 1; *H NMR (DMSO-ifc, 300 MHz) δ 10.49 (s, 1 H), 8.78 (m, 2 H), 7.86 (m, 2 H), 7.78 (m, 2 H), 7.39 (t, = 8.0 Hz, 2 H), 7.15 (t, = 6.5 Hz, 1 H).
Reference: [1] Patent: WO2017/160898, 2017, A1, . Location in patent: Paragraph 00105; 00125
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1370 - 1387
[3] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 11, p. 6027 - 6033
[4] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 11, p. 1007 - 1008
  • 3
  • [ 55-22-1 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
  • [ 1126-46-1 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide at 40℃; for 2.5 h;
Stage #2: for 20 h;
A solution of 1,10-carbonyldiimidazole (130 g,0.81 mol), isonicotinic acid (100 g, 0.81 mol) and DMF (300 mL) was heated at 40 C for 2.5 h before aniline (100 g, 0.81 mol) was added in a single portion. After 20 h, water (1.2 L) was added. The resulting suspension was filtered andthe solids dried under vacuum to afford isonicotinanilide (39) (142.6 g, 89percent).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 4, p. 976 - 981
  • 4
  • [ 100-48-1 ]
  • [ 98-80-6 ]
  • [ 3034-31-9 ]
YieldReaction ConditionsOperation in experiment
73% With potassium <i>tert</i>-butylate; copper(ll) bromide In <i>tert</i>-butyl alcohol at 20℃; for 37 h; General procedure: A 10 mL round-bottomed flask was charged with the appropriate nitrile 2 (0.50 mmol), arylboronic acid 1(0.60 mmol), CuBr2 (6 mg, 5molpercent), t-BuOK (168 mg, 1.50 mmol), and t-BuOH (3.0 mL), and the mixture was stirred at r.t. until the reaction was complete (TLC). H2O (4.0 mL) was added, and the mixture was extracted with EtOAc (3 ×10 mL). The combined organic layers were washed twice with H2O,dried (Na2SO4), and concentrated to give a residue that was purified by column chromatography (silica gel, PE–EtOAc).
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 8, p. 1834 - 1838
  • 5
  • [ 39178-35-3 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 19, p. 5458 - 5461
[2] Journal of Chemical Research, Miniprint, 1986, # 1, p. 442 - 474
[3] Patent: WO2006/4195, 2006, A1, . Location in patent: Page/Page column 73; 132
  • 6
  • [ 14254-57-0 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1269 - 1271
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 20, p. 4276 - 4282
[3] Journal of Organic Chemistry, 1957, vol. 22, p. 664
[4] Tetrahedron, 1989, vol. 45, # 23, p. 7469 - 7476
[5] Journal of Medicinal Chemistry, 1987, vol. 30, # 6, p. 999 - 1003
[6] Pharmaceutical Chemistry Journal, 1998, vol. 32, # 11, p. 597 - 599
[7] Journal of Organic Chemistry, 1999, vol. 64, # 23, p. 8546 - 8556
[8] European Journal of Organic Chemistry, 2004, # 15, p. 3254 - 3261
[9] Angewandte Chemie - International Edition, 2010, vol. 49, # 7, p. 1275 - 1277
[10] Organic Letters, 2014, vol. 16, # 11, p. 3142 - 3145
[11] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2051 - 2060
[12] Journal of Medicinal Chemistry, 2016, vol. 59, # 8, p. 3840 - 3853
  • 7
  • [ 55-22-1 ]
  • [ 3034-31-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 18, p. 4602 - 4605
  • 8
  • [ 1570-45-2 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
Reference: [1] Synthesis, 2012, vol. 44, # 1, p. 42 - 50
[2] Research on Chemical Intermediates, 2012, vol. 38, # 8, p. 1961 - 1968
  • 9
  • [ 55-22-1 ]
  • [ 3034-31-9 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 23, p. 8546 - 8556
[2] Pharmaceutical Chemistry Journal, 1998, vol. 32, # 11, p. 597 - 599
[3] Tetrahedron, 1989, vol. 45, # 23, p. 7469 - 7476
[4] Organic Letters, 2014, vol. 16, # 11, p. 3142 - 3145
[5] Journal of Medicinal Chemistry, 2016, vol. 59, # 8, p. 3840 - 3853
  • 10
  • [ 1453-82-3 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 115, p. 95313 - 95317
  • 11
  • [ 14548-46-0 ]
  • [ 3034-31-9 ]
Reference: [1] Journal of Sulfur Chemistry, 2011, vol. 32, # 5, p. 463 - 473
  • 12
  • [ 1453-82-3 ]
  • [ 2996-92-1 ]
  • [ 3034-31-9 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 13, p. 2427 - 2429
  • 13
  • [ 4013-73-4 ]
  • [ 62-53-3 ]
  • [ 3034-31-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 733 - 736
  • 14
  • [ 252930-61-3 ]
  • [ 3034-31-9 ]
  • [ 2295-47-8 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 23, p. 8546 - 8556
  • 15
  • [ 3034-31-9 ]
  • [ 88912-27-0 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 16
  • [ 3034-31-9 ]
  • [ 13959-02-9 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 17
  • [ 3034-31-9 ]
  • [ 59786-31-1 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
  • 18
  • [ 3034-31-9 ]
  • [ 80194-83-8 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 23, p. 7469 - 7476
  • 19
  • [ 3034-31-9 ]
  • [ 188677-49-8 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 6, p. 1075 - 1086
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