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[ CAS No. 50-44-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50-44-2
Chemical Structure| 50-44-2
Structure of 50-44-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50-44-2 ]

CAS No. :50-44-2 MDL No. :MFCD00233552
Formula : C5H4N4S Boiling Point : -
Linear Structure Formula :- InChI Key :GLVAUDGFNGKCSF-UHFFFAOYSA-N
M.W : 152.18 Pubchem ID :667490
Synonyms :
6-MP;Mercaptopurine;6-thiopurine;6-Thiohypoxanthine

Calculated chemistry of [ 50-44-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.07
TPSA : 89.45 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.33 mg/ml ; 0.035 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 5.52 mg/ml ; 0.0363 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 0.838 mg/ml ; 0.00551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 50-44-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50-44-2 ]

* 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 [ 50-44-2 ]
  • Downstream synthetic route of [ 50-44-2 ]

[ 50-44-2 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 500542-05-2 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2858,2862
  • 2
  • [ 68-94-0 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 411,413
[2] Bulletin de la Societe Chimique de France, 1959, p. 1123,1126
[3] Cesko-Slovenska Farmacie, 1958, vol. 7, p. 402[4] Chem.Abstr., 1959, p. 396
[5] Journal of the American Chemical Society, 1954, vol. 76, p. 6073,6076
  • 3
  • [ 91560-22-4 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2858,2862
  • 4
  • [ 87-42-3 ]
  • [ 17356-08-0 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 6073,6076
  • 5
  • [ 108-24-7 ]
  • [ 119056-59-6 ]
  • [ 50-44-2 ]
  • [ 119346-80-4 ]
  • [ 114208-88-7 ]
  • [ 111621-56-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 4, p. 1077 - 1081
  • 6
  • [ 64194-58-7 ]
  • [ 50-44-2 ]
Reference: [1] Patent: US2697709, 1952, ,
[2] Patent: US2697709, 1952, ,
  • 7
  • [ 2562-52-9 ]
  • [ 50-44-2 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1712,1715;engl.Ausg.S.1783,1785
  • 8
  • [ 13548-68-0 ]
  • [ 50-44-2 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1712,1715;engl.Ausg.S.1783,1785
  • 9
  • [ 20271-18-5 ]
  • [ 77287-34-4 ]
  • [ 50-44-2 ]
Reference: [1] Patent: US2756228, 1955, ,
  • 10
  • [ 126616-94-2 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 11
  • [ 126646-36-4 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 12
  • [ 126616-96-4 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 13
  • [ 126585-34-0 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 14
  • [ 126585-38-4 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 15
  • [ 126585-33-9 ]
  • [ 50-44-2 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1990, vol. 79, # 1, p. 66 - 73
  • 16
  • [ 19447-73-5 ]
  • [ 56-23-5 ]
  • [ 7732-18-5 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 1898,1901
  • 17
  • [ 2846-90-4 ]
  • [ 77287-34-4 ]
  • [ 50-44-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 682,686
[2] Journal of the Chemical Society, 1957, p. 682,686
  • 18
  • [ 50-44-2 ]
  • [ 2002-59-7 ]
Reference: [1] Drug Metabolism and Disposition, 2014, vol. 42, # 8, p. 1334 - 1340
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