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[ CAS No. 120-73-0 ] {[proInfo.proName]}

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Chemical Structure| 120-73-0
Chemical Structure| 120-73-0
Structure of 120-73-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 120-73-0 ]

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Product Details of [ 120-73-0 ]

CAS No. :120-73-0 MDL No. :MFCD00079221
Formula : C5H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :KDCGOANMDULRCW-UHFFFAOYSA-N
M.W :120.11 Pubchem ID :1044
Synonyms :
Purine

Calculated chemistry of [ 120-73-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.68
TPSA : 54.46 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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : -1.07
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 7.38 mg/ml ; 0.0615 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 37.3 mg/ml ; 0.31 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 0.917 mg/ml ; 0.00764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 120-73-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 120-73-0 ]

* 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 [ 120-73-0 ]
  • Downstream synthetic route of [ 120-73-0 ]

[ 120-73-0 ] Synthesis Path-Upstream   1~23

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Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
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  • [ 18588-61-9 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 3
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
  • 7
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
  • 8
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
  • 10
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Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
  • 11
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  • [ 120-73-0 ]
  • [ 144-62-7 ]
  • [ 66-22-8 ]
  • [ 56-06-4 ]
  • [ 57-13-6 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 12
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  • [ 328-42-7 ]
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  • [ 71-30-7 ]
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  • [ 113-00-8 ]
  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 56-06-4 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
  • [ 56-40-6 ]
  • [ 302-72-7 ]
  • [ 18588-61-9 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 13
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  • [ 113-00-8 ]
  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
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  • [ 302-72-7 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 14
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  • [ 127-17-3 ]
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  • [ 302-72-7 ]
  • [ 18588-61-9 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 15
  • [ 16008-45-0 ]
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Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 25, p. 4964 - 4969
  • 16
  • [ 16008-45-0 ]
  • [ 13754-19-3 ]
  • [ 64-18-6 ]
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Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 8, p. 673 - 678
  • 17
  • [ 550-33-4 ]
  • [ 13754-19-3 ]
  • [ 532-20-7 ]
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Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 8, p. 673 - 678
  • 18
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  • [ 144-62-7 ]
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Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 19
  • [ 77287-34-4 ]
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  • [ 328-42-7 ]
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  • [ 66-22-8 ]
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  • [ 66224-66-6 ]
  • [ 57-13-6 ]
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  • [ 18588-61-9 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 20
  • [ 5451-40-1 ]
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Reference: [1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 9, p. 1303 - 1319
  • 21
  • [ 5404-86-4 ]
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Reference: [1] Gazzetta Chimica Italiana, 1987, vol. 117, # 6, p. 369 - 374
  • 22
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  • [ 328-42-7 ]
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  • [ 110-15-6 ]
  • [ 71-30-7 ]
  • [ 120-73-0 ]
  • [ 144-62-7 ]
  • [ 113-00-8 ]
  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 56-06-4 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
  • [ 56-40-6 ]
  • [ 302-72-7 ]
  • [ 18588-61-9 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
  • 23
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  • [ 127-17-3 ]
  • [ 66-22-8 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
  • [ 56-40-6 ]
  • [ 302-72-7 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 32, p. 8126 - 8132
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