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[ CAS No. 23906-13-0 ] {[proInfo.proName]}

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Chemical Structure| 23906-13-0
Chemical Structure| 23906-13-0
Structure of 23906-13-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23906-13-0 ]

CAS No. :23906-13-0 MDL No. :MFCD00094479
Formula : C6H10N4 Boiling Point : -
Linear Structure Formula :- InChI Key :PHTHKSNCQCCOHM-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :350535
Synonyms :

Calculated chemistry of [ 23906-13-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.17
TPSA : 63.83 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 5.09 mg/ml ; 0.0368 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.54 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.12 mg/ml ; 0.00811 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 23906-13-0 ]

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 [ 23906-13-0 ]

* 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 [ 23906-13-0 ]
  • Downstream synthetic route of [ 23906-13-0 ]

[ 23906-13-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 23906-13-0 ]
  • [ 1558-17-4 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 4691,4694
  • 2
  • [ 4472-44-0 ]
  • [ 23906-13-0 ]
YieldReaction ConditionsOperation in experiment
52% With hydrazine hydrate In ethanol at 20℃; for 2 h; Hydrazine monohydrate (1.02 mL, 21.0 mmol) was added to a solution of 2-chloro 4,6-dimethylpyrimidine (2 g, 14.0 mmol) in ethanol (5 mL). The mixture was allowed to stir at room temperature for 2 h. The precipitate that formed was collected by filtration and washed with methanol. The solid was allowed to dry in a stream of air to afford 1 g of 2- hydrazinyl-4,6-dimethylpyrimidine as a white solid (1 g). Yield: 52percent; m/z (ESI+) 139 (MH+).
Reference: [1] Patent: WO2012/154880, 2012, A1, . Location in patent: Page/Page column 60
[2] Journal of the Chemical Society, 1952, p. 4691,4694
[3] Farmaco, Edizione Scientifica, 1956, vol. 11, p. 389,393
[4] Farmaco, Edizione Scientifica, 1983, vol. 38, # 4, p. 255 - 264
[5] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1989, vol. 25, # 12, p. 1369 - 1373[6] Khimiya Geterotsiklicheskikh Soedinenii, 1989, # 12, p. 1644 - 1648
[7] Medicinal Chemistry Research, 2015, vol. 24, # 6, p. 2551 - 2560
[8] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 23, p. 2695 - 2701
  • 3
  • [ 14001-64-0 ]
  • [ 23906-13-0 ]
Reference: [1] Farmaco, Edizione Scientifica, 1983, vol. 38, # 4, p. 255 - 264
[2] Bollettino chimico farmaceutico, 2004, vol. 143, # 7, p. 275 - 279
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 922,924
  • 4
  • [ 57-13-6 ]
  • [ 123-54-6 ]
  • [ 23906-13-0 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 358, p. 138 - 146
  • 5
  • [ 128381-43-1 ]
  • [ 23906-13-0 ]
  • [ 1956-39-4 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1989, vol. 25, # 12, p. 1369 - 1373[2] Khimiya Geterotsiklicheskikh Soedinenii, 1989, # 12, p. 1644 - 1648
  • 6
  • [ 123-54-6 ]
  • [ 23906-13-0 ]
Reference: [1] Bollettino chimico farmaceutico, 2004, vol. 143, # 7, p. 275 - 279
[2] Farmaco, Edizione Scientifica, 1956, vol. 11, p. 389,393
[3] Farmaco, Edizione Scientifica, 1956, vol. 11, p. 389,393
[4] Yakugaku Zasshi, 1959, vol. 79, p. 1487,1491[5] Chem.Abstr., 1960, p. 11039
[6] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 23, p. 2695 - 2701
  • 7
  • [ 108-79-2 ]
  • [ 23906-13-0 ]
Reference: [1] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 23, p. 2695 - 2701
  • 8
  • [ 22325-27-5 ]
  • [ 23906-13-0 ]
Reference: [1] Bollettino chimico farmaceutico, 2004, vol. 143, # 7, p. 275 - 279
  • 9
  • [ 99418-09-4 ]
  • [ 23906-13-0 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 1487,1491[2] Chem.Abstr., 1960, p. 11039
  • 10
  • [ 108850-91-5 ]
  • [ 23906-13-0 ]
Reference: [1] Farmaco, Edizione Scientifica, 1956, vol. 11, p. 389,393
  • 11
  • [ 108-79-2 ]
  • [ 23906-13-0 ]
Reference: [1] Medicinal Chemistry Research, 2015, vol. 24, # 6, p. 2551 - 2560
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