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[ CAS No. 6136-37-4 ] {[proInfo.proName]}

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Chemical Structure| 6136-37-4
Chemical Structure| 6136-37-4
Structure of 6136-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6136-37-4 ]

CAS No. :6136-37-4 MDL No. :
Formula : C6H6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MVOYJPOZRLFTCP-UHFFFAOYSA-N
M.W : 166.14 Pubchem ID :80220
Synonyms :
1-MTX;1-MX

Calculated chemistry of [ 6136-37-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.24
TPSA : 83.54 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) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : -1.05
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : -0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 9.24 mg/ml ; 0.0556 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 15.7 mg/ml ; 0.0943 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.85 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 6136-37-4 ]

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 [ 6136-37-4 ]

* 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 [ 6136-37-4 ]
  • Downstream synthetic route of [ 6136-37-4 ]

[ 6136-37-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 21236-97-5 ]
  • [ 6136-37-4 ]
Reference: [1] Synthesis, 1993, # 1, p. 125 - 128
  • 2
  • [ 85357-27-3 ]
  • [ 77287-34-4 ]
  • [ 6136-37-4 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 843 - 850
  • 3
  • [ 61033-04-3 ]
  • [ 6136-37-4 ]
Reference: [1] Synthesis, 1993, # 1, p. 125 - 128
  • 4
  • [ 4921-49-7 ]
  • [ 6136-37-4 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 751,757
  • 5
  • [ 58-55-9 ]
  • [ 6136-37-4 ]
  • [ 944-73-0 ]
Reference: [1] Xenobiotica, 1995, vol. 25, # 6, p. 563 - 573
  • 6
  • [ 40959-24-8 ]
  • [ 122-51-0 ]
  • [ 6136-37-4 ]
Reference: [1] Synthesis, 1993, # 1, p. 125 - 128
  • 7
  • [ 50996-15-1 ]
  • [ 77287-34-4 ]
  • [ 6136-37-4 ]
Reference: [1] Meditsinskaya Promyshlennost SSSR, 1958, vol. 12, # 9, p. 16,20[2] Chem.Abstr., 1959, p. 16146
  • 8
  • [ 58-55-9 ]
  • [ 6136-37-4 ]
  • [ 1076-22-8 ]
  • [ 944-73-0 ]
Reference: [1] Biological and Pharmaceutical Bulletin, 1995, vol. 18, # 1, p. 75 - 81
  • 9
  • [ 58-55-9 ]
  • [ 6136-37-4 ]
  • [ 1076-22-8 ]
  • [ 944-73-0 ]
Reference: [1] Biological and Pharmaceutical Bulletin, 1995, vol. 18, # 1, p. 75 - 81
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