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[ CAS No. 57401-76-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57401-76-0
Chemical Structure| 57401-76-0
Chemical Structure| 57401-76-0
Structure of 57401-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57401-76-0 ]

CAS No. :57401-76-0 MDL No. :MFCD04114100
Formula : C7H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GCGQBUJYXVSZBS-UHFFFAOYSA-N
M.W : 167.17 Pubchem ID :295889
Synonyms :

Calculated chemistry of [ 57401-76-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.52
TPSA : 78.1 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 11.7 mg/ml ; 0.0699 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.17 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.86 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 57401-76-0 ]

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 [ 57401-76-0 ]

* 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 [ 57401-76-0 ]
  • Downstream synthetic route of [ 57401-76-0 ]

[ 57401-76-0 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 57401-76-0 ]
  • [ 3167-50-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797
  • 2
  • [ 148550-51-0 ]
  • [ 57401-76-0 ]
YieldReaction ConditionsOperation in experiment
76% With ammonium hydroxide In acetonitrile at 20℃; Ethyl 2-(methylsulfonyl)pyrimidine-5-carboxylate (2.15 g, 9.34 mmol) was dissolved in acetonitrile (11.7 ml), and, with stirring at room temperature, aqueous 32percent ammonium hydroxide (11.36 ml, 93 mmol) was added drop wise. A white suspension was obtained after few seconds. Acetonitrile was evaporated and the aqueous suspension was filtered on a buckner funnel. The obtained solid was washed with water (20 ml) and dried affording ethyl 2-aminopyrimidine-5-carboxylate as a white solid (1.192 g, 7.13 mmol, 76percent yield, MS/ESI+ 168.1 [MH]+).
76% With ammonium hydroxide In water; acetonitrile at 20℃; Ethyl 2-(methylsulfonyl)pyrimidine-5-carboxylate (2.15 g, 9.34 mmol) was dissolved in acetonitrile (1 1.7 ml) and, stirring at room temperature, aqueous 32percent ammonium hydroxide (1 1.36 ml, 93 mmol) was added drop wise. A white suspension was obtained after few seconds. Acetonitrile was evaporated and the aqueous suspension was filtered on a buckner funnel. The obtained solid was washed with water (20 ml) and dried affording ethyl 2-aminopyrimidine-5- carboxylate as a white solid (1.192 g, 7.13 mmol, 76percent yield, MS/ESI+ 168.1 [MH] +).
Reference: [1] Patent: US2013/79313, 2013, A1, . Location in patent: Paragraph 1024
[2] Patent: WO2013/45280, 2013, A1, . Location in patent: Page/Page column 276
  • 3
  • [ 89793-12-4 ]
  • [ 57401-76-0 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797
[2] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 10, p. 1504 - 1513
[3] Tetrahedron Letters, 2013, vol. 54, # 5, p. 414 - 418
  • 4
  • [ 97430-37-0 ]
  • [ 593-87-3 ]
  • [ 57401-76-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 295 - 305
  • 5
  • [ 151323-66-9 ]
  • [ 57401-76-0 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797
  • 6
  • [ 2223-96-3 ]
  • [ 57401-76-0 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797
  • 7
  • [ 5909-24-0 ]
  • [ 57401-76-0 ]
Reference: [1] Patent: US2013/79313, 2013, A1,
[2] Patent: WO2013/45280, 2013, A1,
  • 8
  • [ 763-69-9 ]
  • [ 57401-76-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 10, p. 1504 - 1513
  • 9
  • [ 2974-30-3 ]
  • [ 57401-76-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 10, p. 1504 - 1513
  • 10
  • [ 73781-88-1 ]
  • [ 57401-76-0 ]
Reference: [1] Patent: WO2013/45280, 2013, A1,
  • 11
  • [ 95928-49-7 ]
  • [ 57401-76-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 10, p. 1504 - 1513
  • 12
  • [ 33458-27-4 ]
  • [ 57401-76-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 10, p. 1504 - 1513
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