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[ CAS No. 16357-69-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16357-69-0
Chemical Structure| 16357-69-0
Chemical Structure| 16357-69-0
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Product Details of [ 16357-69-0 ]

CAS No. :16357-69-0 MDL No. :MFCD00054552
Formula : C5H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :JAIYUIOGVNRXEW-UHFFFAOYSA-N
M.W : 120.11 Pubchem ID :737208
Synonyms :

Calculated chemistry of [ 16357-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 75.59 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.05

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 : 8.31 mg/ml ; 0.0692 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 6.4 mg/ml ; 0.0533 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.33
Solubility : 5.62 mg/ml ; 0.0468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 16357-69-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16357-69-0 ]

* 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 [ 16357-69-0 ]
  • Downstream synthetic route of [ 16357-69-0 ]

[ 16357-69-0 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 109-77-3 ]
  • [ 16357-69-0 ]
YieldReaction ConditionsOperation in experiment
56.8% With sodium methylate In methanol at 20℃; Aminomethaniminium acetate (4.37 g, 41.9 mmol) and malononitrile (1.385 g, 21.0 mmol) were suspended in methanol (5.0 mL). Sodium methoxide (0.5 M in methanol; 84 mL, 42.0 mmol) was added dropwise over 1 hour. Solid went into solution as methoxide was added and reaction was stirred at room temperature. After stirring overnight a large amount of solid had precipitated out of solution. The mixture was concentrated to about half of the original and then stirring continued at room temperature for another 24 hours. The precipitated solid was collected by filtration, washed with cold methanol and then air-dried with suction under house vacuum to give 4-aminopyrimidine-5-carbonitrile. (Yield 1.59 g, 11.9 mmol, 56.8percent).
Reference: [1] Patent: US2012/184542, 2012, A1, . Location in patent: Page/Page column 79
  • 2
  • [ 6313-33-3 ]
  • [ 123-06-8 ]
  • [ 16357-69-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5652 - 5661
  • 3
  • [ 94741-69-2 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1305 - 1307
  • 4
  • [ 113411-64-6 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1305 - 1307
  • 5
  • [ 3473-63-0 ]
  • [ 109-77-3 ]
  • [ 16357-69-0 ]
  • [ 26979-05-5 ]
Reference: [1] Organic Preparations and Procedures International, 2002, vol. 34, # 3, p. 321 - 325
  • 6
  • [ 28112-11-0 ]
  • [ 3473-63-0 ]
  • [ 16357-69-0 ]
Reference: [1] Liebigs Annalen der Chemie, 1980, # 3, p. 372 - 388
  • 7
  • [ 115-08-2 ]
  • [ 672-25-3 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 386
  • 8
  • [ 122-51-0 ]
  • [ 672-25-3 ]
  • [ 16357-69-0 ]
Reference: [1] Yakugaku Zasshi, 1947, vol. 67, p. 161,164[2] Chem.Abstr., 1951, p. 9545
  • 9
  • [ 109-77-3 ]
  • [ 463-52-5 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 386
  • 10
  • [ 463-52-5 ]
  • [ 672-25-3 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 388
  • 11
  • [ 7664-41-7 ]
  • [ 16357-69-0 ]
Reference: [1] Yakugaku Zasshi, 1942, vol. 62, p. 417,443;dtsch.Ref.S.122,125[2] Chem.Abstr., 1951, p. 4724
  • 12
  • [ 3473-63-0 ]
  • [ 109-77-3 ]
  • [ 16357-69-0 ]
Reference: [1] Patent: EP1462452, 2004, A1, . Location in patent: Page 23
  • 13
  • [ 44234-35-7 ]
  • [ 109-77-3 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 388
  • 14
  • [ 115-08-2 ]
  • [ 141-52-6 ]
  • [ 672-25-3 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 387
  • 15
  • [ 141-52-6 ]
  • [ 109-77-3 ]
  • [ 463-52-5 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 387
  • 16
  • [ 141-52-6 ]
  • [ 463-52-5 ]
  • [ 672-25-3 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 388
  • 17
  • [ 64-17-5 ]
  • [ 463-52-5 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 388
  • 18
  • [ 64-17-5 ]
  • [ 115-08-2 ]
  • [ 141-52-6 ]
  • [ 16357-69-0 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 387
  • 19
  • [ 16357-69-0 ]
  • [ 20737-41-1 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 331,336
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