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[ CAS No. 934-33-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 934-33-8
Chemical Structure| 934-33-8
Structure of 934-33-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 934-33-8 ]

CAS No. :934-33-8 MDL No. :MFCD18809291
Formula : C6H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :UZQYFLWZKIMYKS-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :229270
Synonyms :

Calculated chemistry of [ 934-33-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.65
TPSA : 54.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 2.98 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.2 mg/ml ; 0.0611 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.405 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 934-33-8 ]

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 [ 934-33-8 ]

* 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 [ 934-33-8 ]
  • Downstream synthetic route of [ 934-33-8 ]

[ 934-33-8 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 13754-19-3 ]
  • [ 64-19-7 ]
  • [ 934-33-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 14, p. 3794 - 3797
  • 2
  • [ 13754-19-3 ]
  • [ 108-24-7 ]
  • [ 934-33-8 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 252
[2] Journal of the Chemical Society, 1954, p. 2060,2062
[3] Journal of the Chemical Society, 1954, p. 2060,2062
  • 3
  • [ 78105-09-6 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 707 - 712
  • 4
  • [ 95103-63-2 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 5
  • [ 78105-09-6 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 6
  • [ 95103-62-1 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 7
  • [ 95103-65-4 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 8
  • [ 13754-19-3 ]
  • [ 623-50-7 ]
  • [ 934-33-8 ]
Reference: [1] Patent: US5624935, 1997, A,
  • 9
  • [ 78105-09-6 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 707 - 712
  • 10
  • [ 85110-41-4 ]
  • [ 934-33-8 ]
  • [ 1008-51-1 ]
  • [ 6965-92-0 ]
  • [ 50-66-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 707 - 712
  • 11
  • [ 95103-63-2 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 12
  • [ 78105-09-6 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 13
  • [ 95103-62-1 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
  • 14
  • [ 95103-65-4 ]
  • [ 13754-19-3 ]
  • [ 934-33-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 7 B, p. 573 - 578
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