Home Cart 0 Sign in  
X

[ CAS No. 56-04-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 56-04-2
Chemical Structure| 56-04-2
Chemical Structure| 56-04-2
Structure of 56-04-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 56-04-2 ]

Related Doc. of [ 56-04-2 ]

Alternatived Products of [ 56-04-2 ]

Product Details of [ 56-04-2 ]

CAS No. :56-04-2 MDL No. :MFCD00006040
Formula : C5H6N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :HWGBHCRJGXAGEU-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :667493
Synonyms :
MTU
Chemical Name :2-Mercapto-6-methylpyrimidin-4(1H)-one

Calculated chemistry of [ 56-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.21
TPSA : 80.74 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) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 11.1 mg/ml ; 0.078 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 12.1 mg/ml ; 0.085 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.32 mg/ml ; 0.00929 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 56-04-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P202-P201-P280-P391-P308+P313-P405 UN#:3077
Hazard Statements:H302-H350-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56-04-2 ]

* 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 [ 56-04-2 ]
  • Downstream synthetic route of [ 56-04-2 ]

[ 56-04-2 ] Synthesis Path-Upstream   1~26

  • 1
  • [ 56-04-2 ]
  • [ 3435-25-4 ]
Reference: [1] Russian Journal of General Chemistry, 2015, vol. 85, # 1, p. 79 - 87[2] Zhurnal Obshchei Khimii, 2015, vol. 85, # 1, p. 79 - 87,9
  • 2
  • [ 56-04-2 ]
  • [ 3524-87-6 ]
Reference: [1] Patent: WO2011/92197, 2011, A1, . Location in patent: Page/Page column 21-22
[2] Patent: US2012/28952, 2012, A1, . Location in patent: Page/Page column 7
[3] Patent: WO2012/101184, 2012, A1, . Location in patent: Page/Page column 50
[4] Patent: WO2012/101186, 2012, A1, . Location in patent: Page/Page column 46
[5] Patent: EP2546249, 2013, A1, . Location in patent: Paragraph 0175; 0176
[6] Patent: US2013/23533, 2013, A1, . Location in patent: Paragraph 0203; 0204
  • 3
  • [ 56-04-2 ]
  • [ 3524-87-6 ]
  • [ 626-48-2 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 10, p. 3259 - 3272
  • 4
  • [ 56-04-2 ]
  • [ 3524-87-6 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 526,527
[2] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 276,289
[3] Journal of the Chemical Society, 1951, p. 1004,1015[4] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, vol. 24, p. 84
[5] Org. Synth. Coll. Vol., 1963, vol. IV, p. 638
[6] European Journal of Medicinal Chemistry, 2008, vol. 43, # 6, p. 1248 - 1260
  • 5
  • [ 56-04-2 ]
  • [ 3524-87-6 ]
  • [ 626-48-2 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 10, p. 1631 - 1634
  • 6
  • [ 6328-58-1 ]
  • [ 3524-87-6 ]
  • [ 626-48-2 ]
  • [ 56-04-2 ]
Reference: [1] Polish Journal of Chemistry, 1980, vol. 54, # 2, p. 363 - 365
  • 7
  • [ 56-04-2 ]
  • [ 124703-78-2 ]
Reference: [1] Patent: US2012/28952, 2012, A1, . Location in patent: Page/Page column 8
  • 8
  • [ 141-97-9 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
YieldReaction ConditionsOperation in experiment
90% With sodium formate In methanol for 7 h; Heating To methanol (10 mL) was added sodium(30mmol) and then thiourea (10mmol) and acetoaceticacid ethyl ester (10mmol). The mixture was boiled for 7h,methanol was evaporated, and the precipitate was dissolvedin water, neutralized with acetic acid, and filtered off.Yield (1.26 g, 90percent); light yellow crystals; m.p. 275–277C.1HNMR: δ = 2.09 (s, 3H, 6-CH3); 5.52 (s, 1H, CH-pyrim.);11.98 [b.s, 2H, (NH)2]. 13C NMR: δ= 17.88; 103.38 151.91;160.32; 175.83. Anal. Calcd for C5H6N2OS: C, 42.24; H, 4.25;N, 19.70; S, 22.55; found: C, 42.24; H, 4.25; N, 19.70; S, 22.55.
59% With sodium hydroxide In water at 10 - 20℃; for 3 h; To a solution of sodium hydroxide (8.0 g, 0.30 mol) in H2O (120 mL) was added into thiourea (17.33g, 0.13 mol). When most of the solid dissolve, ethyl acetoacetate (15.22 g, 0.20 mol) was added dropwise under 10-20°C. Then the mixture was stirred for 3h under room temperature, and acidified with hydrochloric acid to pH 4~5. The precipitated solid was filtered, washed with cool water, and dried to get white solid 6c (10.90 g), yield: 59percent, mp > 300°Clit.3 mp > 300°C
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 1, p. 205 - 214
[2] Journal of Chemistry, 2017, vol. 2017,
[3] RSC Advances, 2017, vol. 7, # 28, p. 17427 - 17441
[4] Synthetic Communications, 2002, vol. 32, # 6, p. 851 - 855
[5] Journal of the Chemical Society of Pakistan, 2011, vol. 33, # 6, p. 893 - 899
[6] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 23, p. 7093 - 7099
[7] Russian Journal of General Chemistry, 2003, vol. 73, # 3, p. 463 - 466
[8] Russian Journal of General Chemistry, 2004, vol. 74, # 3, p. 423 - 427
[9] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 3
[10] Justus Liebigs Annalen der Chemie, 1885, vol. 229, p. 17[11] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 249
[12] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 3
[13] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 74
[14] American Chemical Journal, 1909, vol. 42, p. 108
[15] Justus Liebigs Annalen der Chemie, 1951, vol. 572, p. 217,224
[16] Justus Liebigs Annalen der Chemie, 1951, vol. 572, p. 217,224
[17] European Journal of Medicinal Chemistry, 1988, vol. 23, # 1, p. 53 - 62
[18] Archiv der Pharmazie, 1984, vol. 317, # 5, p. 425 - 430
[19] Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 3, p. 732 - 739
[20] Collection of Czechoslovak Chemical Communications, 1983, vol. 48, # 7, p. 1872 - 1877
[21] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 3, p. 624 - 631
  • 9
  • [ 72324-39-1 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 5, p. 745 - 747
  • 10
  • [ 35523-75-2 ]
  • [ 56-04-2 ]
Reference: [1] Heterocycles, 1980, vol. 14, # 2, p. 197 - 200
  • 11
  • [ 17356-08-0 ]
  • [ 105-53-3 ]
  • [ 56-04-2 ]
Reference: [1] Journal of Coordination Chemistry, 2010, vol. 63, # 18, p. 3187 - 3197
  • 12
  • [ 17649-31-9 ]
  • [ 56-04-2 ]
  • [ 1380547-50-1 ]
  • [ 119730-48-2 ]
Reference: [1] Russian Journal of General Chemistry, 2012, vol. 82, # 4, p. 725 - 728
  • 13
  • [ 119730-09-5 ]
  • [ 56-04-2 ]
  • [ 119730-50-6 ]
Reference: [1] Russian Journal of General Chemistry, 2012, vol. 82, # 4, p. 725 - 728
  • 14
  • [ 141-78-6 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Chem.Wd. Shanghai, 1959, p. 164[2] Chem.Abstr., 1960, p. 3436
  • 15
  • [ 1007476-32-5 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Meditsinskaya Promyshlennost SSSR, 1958, vol. 12, # 10, p. 36[2] Chem.Abstr., 1959, p. 16 139
  • 16
  • [ 105-45-3 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 6, p. 851 - 855
[2] Canadian Journal of Chemistry, 1986, vol. 64, p. 2087 - 2093
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 23, p. 7180 - 7184
  • 17
  • [ 124-41-4 ]
  • [ 141-97-9 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Org.Synth.Coll.Vol., 1963, vol. IV, p. 638
  • 18
  • [ 6328-58-1 ]
  • [ 3524-87-6 ]
  • [ 626-48-2 ]
  • [ 56-04-2 ]
Reference: [1] Polish Journal of Chemistry, 1980, vol. 54, # 2, p. 363 - 365
  • 19
  • [ 674-82-8 ]
  • [ 17356-08-0 ]
  • [ 56-04-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 854,859
[2] Kogyo Kagaku Zasshi, 1954, vol. 57, p. 947[3] Chem.Abstr., 1956, p. 1028
[4] Kogyo Kagaku Zasshi, 1954, vol. 57, p. 947[5] Chem.Abstr., 1956, p. 1028
[6] Journal of the Chemical Society, 1954, p. 854,859
  • 20
  • [ 56-04-2 ]
  • [ 17119-73-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[2] Patent: US5250548, 1993, A,
  • 21
  • [ 56-04-2 ]
  • [ 74-88-4 ]
  • [ 6328-58-1 ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydroxide In water at 20℃; for 4 h; (EV-AO5743-001) [00128] To water (500 mL) was added NaOH (97percent, 15.7 g, 381 mmol) and the suspension stirred at r.t. for 10 mins. 6-methyl-2-sulfanylidene-l,2,3,4-tetrahydropyrimidin-4-one (98percent, 53.5 g, 369mmol) was added and the mixture stirred until fully dissolved for 10 mins. lodomethane (28.99 mL, 461 mmol) was added dropwise and the mixture stirred at r.t. for 4 h. The colorless solid was filtered, washed with ice cold water (2 x 100 mL) and dried under vacuum at 60 °C to afford the title compound (57 g, 98percent) as a colorless solid. [00129] Method A: LC-MS m/z = 156.9 [M + H]+; RT = 0.61 min.
Reference: [1] Patent: WO2017/59191, 2017, A1, . Location in patent: Paragraph 00126-00129
[2] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 18, p. 3025 - 3030
[3] Archiv der Pharmazie, 1984, vol. 317, # 5, p. 425 - 430
  • 22
  • [ 56-04-2 ]
  • [ 74-88-4 ]
  • [ 6328-58-1 ]
YieldReaction ConditionsOperation in experiment
361.2 g With potassium carbonate In dimethyl sulfoxide at 25℃; Cooling with acetone-dry ice To a solution of the pyrimidine (324a; 522.3 g) in DMSO(5 L), potassium carbonate (535.6 g) followed by iodomethane (245 ml) were added while maintaining a reaction temperature of 22-25 C (dry ice/acetone bath). When the addition was complete the reaction was allowed to stir at room temperature overnight. Ice (7 L) and water (13 L) wereadded to the reaction. Afier 0.5 h., the mixture was filtered and the solid washed with cold water, cold acetonitrile and cold ether to give the methyl sulfide (324b; 95.7 g). To the filtrate was added 50percent aq. HC1 (300 ml) while cooled in a dry ice/acetone bath. Afier stirring for 5 mm, thewhite solid was collected, Afier washing with cold water, acetonitrile and ether a thrther portion of the methylsulfide (324b; 361.2 g) was recovered.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 17, p. 5652 - 5657
[2] Patent: US9433621, 2016, B2, . Location in patent: Page/Page column 123; 124
[3] Patent: WO2010/22121, 2010, A1, . Location in patent: Page/Page column 154
  • 23
  • [ 56-04-2 ]
  • [ 77-78-1 ]
  • [ 6328-58-1 ]
Reference: [1] Russian Journal of General Chemistry, 2003, vol. 73, # 3, p. 463 - 466
[2] Russian Journal of General Chemistry, 2004, vol. 74, # 3, p. 423 - 427
  • 24
  • [ 56-04-2 ]
  • [ 55329-22-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
  • 25
  • [ 56-04-2 ]
  • [ 7752-74-1 ]
Reference: [1] Patent: WO2012/101184, 2012, A1,
[2] Patent: WO2012/101186, 2012, A1,
[3] Patent: EP2546249, 2013, A1,
[4] Patent: US2013/23533, 2013, A1,
  • 26
  • [ 56-04-2 ]
  • [ 83410-15-5 ]
Reference: [1] Patent: US2012/28958, 2012, A1,
[2] Patent: WO2012/101184, 2012, A1,
[3] Patent: WO2012/101186, 2012, A1,
[4] Patent: EP2546249, 2013, A1,
[5] Patent: US2013/23533, 2013, A1,
[6] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 11, p. 3090 - 3104
Recommend Products
Same Skeleton Products
Historical Records