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[ CAS No. 645-36-3 ] {[proInfo.proName]}

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Chemical Structure| 645-36-3
Chemical Structure| 645-36-3
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Product Details of [ 645-36-3 ]

CAS No. :645-36-3 MDL No. :MFCD00008136
Formula : C6H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HJKLEAOXCZIMPI-UHFFFAOYSA-N
M.W : 133.19 Pubchem ID :69524
Synonyms :

Calculated chemistry of [ 645-36-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.83
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 0.34
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 72.1 mg/ml ; 0.541 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 56.7 mg/ml ; 0.425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.0
Solubility : 13.2 mg/ml ; 0.0989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 645-36-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 645-36-3 ]

* 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 [ 645-36-3 ]
  • Downstream synthetic route of [ 645-36-3 ]

[ 645-36-3 ] Synthesis Path-Upstream   1~32

  • 1
  • [ 104-87-0 ]
  • [ 645-36-3 ]
  • [ 42398-73-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2005, vol. 78, # 1, p. 180 - 186
[2] Monatshefte fuer Chemie, 1897, vol. 18, p. 5[3] Monatshefte fuer Chemie, 1894, vol. 15, p. 304
  • 2
  • [ 18805-25-9 ]
  • [ 645-36-3 ]
  • [ 14486-52-3 ]
Reference: [1] Synthesis, 1987, # 12, p. 1136 - 1138
  • 3
  • [ 89-98-5 ]
  • [ 645-36-3 ]
  • [ 34784-07-1 ]
Reference: [1] Monatshefte fuer Chemie, 1897, vol. 18, p. 5[2] Monatshefte fuer Chemie, 1894, vol. 15, p. 304
  • 4
  • [ 3132-99-8 ]
  • [ 645-36-3 ]
  • [ 34784-04-8 ]
Reference: [1] Patent: US2002/6923, 2002, A1,
  • 5
  • [ 645-36-3 ]
  • [ 591-31-1 ]
  • [ 39989-39-4 ]
Reference: [1] Patent: US6200978, 2001, B1,
  • 6
  • [ 108-13-4 ]
  • [ 645-36-3 ]
  • [ 84661-56-3 ]
Reference: [1] Patent: CN104496906, 2016, B, . Location in patent: Paragraph 0031-0035
  • 7
  • [ 85-44-9 ]
  • [ 645-36-3 ]
  • [ 78902-09-7 ]
YieldReaction ConditionsOperation in experiment
52% With dmap In toluene for 2 h; Reflux Compound 3 was prepared by the condensation of commercially available aminoacetaldehyde diethyl acetal with the phthalic anhydride (1:1 mol ratio), using toluene under reflux, in the presence of a catalytic amount of DMAP (yield 52percent) for 2 h. In the next step, 2-(2,2-diethoxyethyl)isoindoline-1,3-dione (3) underwent acid hydrolysis (sulphuric acid at 70percent) in reflux for 2 h. After the reaction was completed, it was allowed to reach at room temperature and was then cooled to induce precipitation. The formed precipitate was filtered on a sintered funnel with distilled water, yielding 55percent of the pure product. For the synthesis of 5a and 5b, 2-(1,3-dioxoisoindol-2-yl) acetaldehyde (4) reacted with thiosemicarbazide (in the ratio 1:1) (for 5a) or 4-phenyl-3-thiosemicarbazide (for 5b), in ethanol, under reflux with catalytic amount of HCl (4 drops) for 4 h. The reactions were followed by thin layer chromatographic plate analysis. The formed precipitate was filtered on a sintered funnel with ethanol to yield the pure product (yield 76percent for 5a and 70percent for 5b).
Reference: [1] Journal of the Indian Chemical Society, 1998, vol. 75, # 1, p. 46 - 48
[2] European Journal of Medicinal Chemistry, 2016, vol. 111, p. 46 - 57
[3] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 483,487
[4] ChemMedChem, 2010, vol. 5, # 4, p. 523 - 528
[5] European Journal of Medicinal Chemistry, 2015, vol. 96, p. 491 - 503
  • 8
  • [ 201230-82-2 ]
  • [ 100-52-7 ]
  • [ 645-36-3 ]
  • [ 78902-09-7 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 104 - 112
  • 9
  • [ 524-38-9 ]
  • [ 645-36-3 ]
  • [ 78902-09-7 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 3, p. 473 - 476
  • 10
  • [ 5344-23-0 ]
  • [ 645-36-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1988, # 1, p. 95 - 100
[2] Bulletin de la Societe Chimique de France, 1988, # 1, p. 95 - 100
  • 11
  • [ 6136-93-2 ]
  • [ 645-36-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1988, # 1, p. 95 - 100
[2] Journal of the American Chemical Society, 1955, vol. 77, p. 6640
  • 12
  • [ 621-62-5 ]
  • [ 645-36-3 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 1953
[2] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
[3] Journal of the American Chemical Society, 1942, vol. 64, p. 785
[4] Organic Syntheses, 1944, vol. 24, p. 3
[5] Chemische Berichte, 1892, vol. 25, p. 2362
[6] Patent: US2628254, 1948, ,
[7] Journal of the American Chemical Society, 1945, vol. 67, p. 860,869
  • 13
  • [ 2032-35-1 ]
  • [ 67856-69-3 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
[2] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
[3] Chemische Berichte, 1929, vol. 62, p. 1314
  • 14
  • [ 621-62-5 ]
  • [ 67856-69-3 ]
  • [ 645-36-3 ]
Reference: [1] Patent: US2628254, 1948, ,
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 860,869
  • 15
  • [ 2032-35-1 ]
  • [ 625-77-4 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
[2] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
  • 16
  • [ 51806-20-3 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
  • 17
  • [ 2032-35-1 ]
  • [ 645-36-3 ]
Reference: [1] Chemische Berichte, 1929, vol. 62, p. 1314
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 785
[3] Organic Syntheses, 1944, vol. 24, p. 3
  • 18
  • [ 34560-16-2 ]
  • [ 645-36-3 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 816
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 815
  • 19
  • [ 105-57-7 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
[2] Journal of the American Chemical Society, 1927, vol. 49, p. 2518
  • 20
  • [ 108230-73-5 ]
  • [ 118-92-3 ]
  • [ 645-36-3 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 16, p. 4481 - 4492
  • 21
  • [ 61189-99-9 ]
  • [ 645-36-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 1976, vol. 11, p. 271 - 278
  • 22
  • [ 6065-82-3 ]
  • [ 645-36-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 1976, vol. 11, p. 271 - 278
  • 23
  • [ 7664-41-7 ]
  • [ 2032-35-1 ]
  • [ 67856-69-3 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
[2] Chemische Berichte, 1929, vol. 62, p. 1314
  • 24
  • [ 7664-41-7 ]
  • [ 51806-20-3 ]
  • [ 67856-69-3 ]
  • [ 645-36-3 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 3613
  • 25
  • [ 621-62-5 ]
  • [ 625-77-4 ]
  • [ 645-36-3 ]
Reference: [1] Chemische Berichte, 1888, vol. 21, p. 1483[2] Chemische Berichte, 1893, vol. 26, p. 1831,1832
[3] Chemische Berichte, 1888, vol. 21, p. 617
  • 26
  • [ 102913-44-0 ]
  • [ 4927-55-3 ]
  • [ 645-36-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1903, vol. 329, p. 51 Anm.
  • 27
  • [ 14000-31-8 ]
  • [ 645-36-3 ]
  • [ 6630-33-7 ]
  • [ 63927-22-0 ]
Reference: [1] Patent: US2002/6923, 2002, A1,
  • 28
  • [ 67-56-1 ]
  • [ 645-36-3 ]
  • [ 3616-56-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 10, p. 2530 - 2533
  • 29
  • [ 645-36-3 ]
  • [ 6136-93-2 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 15, p. 5156 - 5159
  • 30
  • [ 52328-05-9 ]
  • [ 645-36-3 ]
  • [ 1450-93-7 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 4, p. 593 - 595
  • 31
  • [ 19847-12-2 ]
  • [ 645-36-3 ]
  • [ 119165-68-3 ]
YieldReaction ConditionsOperation in experiment
1.49 g
Stage #1: With sodium methylate In methanol at 10 - 35℃; for 0.416667 h;
Stage #2: With acetic acid In methanol at 50℃; for 1 h;
Stage #3: With hydrogenchloride In methanolReflux
Step 1:
2-(1H-Imidazol-2-yl)pyrazine
2,2-Diethoxyethanamine (3 g, 2.25 mmol) was dissolved in dry methanol (20 mL).
To this was added sodium methoxide (1.22 g, 22.5 mmol, as a 25percent solution in methanol).
After stirring for 25 minutes at room temperature, pyrazine-2-carbonitrile (2.37 g, 22.5 mmol) and acetic acid (1.35 g, 22.5 mmol) were added and the subsequent solution was stirred at 50° C. for 1 hour. MeOH (40 mL) and 6N HCl (12 mL) were added and the reaction was stirred at reflux overnight.
The reaction mixture was cooled to room temperature and partitioned between 1:1 Et2O and water (60 mL) and the layers were separated.
The aqueous layer was basified to pH 9/10 and extracted with 10percent MeOH in DCM.
The combined organic extracts were dried (MgSO4), filtered and concentrated to give the desired compound (1.49 g yellow solid).
1H NMR (400 MHz, MeOH-d4) δ ppm: 7.67 (s, 1H), 7.09 (d, J=1.8 Hz, 1H), 6.99 (d, J=2.5 Hz, 1H), 5.72 (s, 2H)
Reference: [1] Patent: WO2012/93148, 2012, A1, . Location in patent: Page/Page column 36-37
[2] Patent: US2014/11802, 2014, A1, . Location in patent: Paragraph 0196; 0197
  • 32
  • [ 76003-29-7 ]
  • [ 645-36-3 ]
  • [ 345311-03-7 ]
Reference: [1] Patent: WO2009/158394, 2009, A1, . Location in patent: Page/Page column 69; 71
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