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[ CAS No. 34133-58-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34133-58-9
Chemical Structure| 34133-58-9
Chemical Structure| 34133-58-9
Structure of 34133-58-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34133-58-9 ]

CAS No. :34133-58-9 MDL No. :MFCD11870755
Formula : C8H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QESYLFCJDFCRIT-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :12325963
Synonyms :

Calculated chemistry of [ 34133-58-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.89
TPSA : 67.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.53 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.36
Solubility : 0.636 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.54 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 34133-58-9 ]

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 [ 34133-58-9 ]

* 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 [ 34133-58-9 ]
  • Downstream synthetic route of [ 34133-58-9 ]

[ 34133-58-9 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 615-58-7 ]
  • [ 34133-58-9 ]
Reference: [1] Patent: WO2011/141933, 2011, A2, . Location in patent: Page/Page column 43-44
  • 2
  • [ 22433-92-7 ]
  • [ 34133-58-9 ]
Reference: [1] Patent: WO2006/135316, 2006, A1, . Location in patent: Page/Page column 62
  • 3
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
Reference: [1] Patent: WO2011/130383, 2011, A1, . Location in patent: Page/Page column 95
  • 4
  • [ 615-58-7 ]
  • [ 34133-58-9 ]
Reference: [1] Patent: WO2011/141933, 2011, A2, . Location in patent: Page/Page column 43
  • 5
  • [ 4387-30-8 ]
  • [ 34133-58-9 ]
  • [ 143057-10-7 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
  • 6
  • [ 151-50-8 ]
  • [ 619-72-7 ]
  • [ 13520-07-5 ]
  • [ 34133-58-9 ]
  • [ 134165-33-6 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 7
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
  • [ 636-46-4 ]
Reference: [1] Patent: US3933807, 1976, A,
  • 8
  • [ 52054-41-8 ]
  • [ 34133-58-9 ]
  • [ 4387-30-8 ]
  • [ 143057-10-7 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
[2] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
  • 9
  • [ 94353-39-6 ]
  • [ 34133-58-9 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1580 - 1587
  • 10
  • [ 151-50-8 ]
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 11
  • [ 52054-41-8 ]
  • [ 62-53-3 ]
  • [ 34133-58-9 ]
  • [ 118412-92-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 7, p. 1662 - 1681
  • 12
  • [ 151-50-8 ]
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
  • [ 19619-22-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
[2] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 13
  • [ 615-58-7 ]
  • [ 34133-58-9 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1580 - 1587
  • 14
  • [ 36914-79-1 ]
  • [ 34133-58-9 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1580 - 1587
  • 15
  • [ 2976-30-9 ]
  • [ 151-50-8 ]
  • [ 34133-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 16
  • [ 52054-41-8 ]
  • [ 34133-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
  • 17
  • [ 67-56-1 ]
  • [ 151-50-8 ]
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
  • [ 22433-92-7 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 18
  • [ 52054-41-8 ]
  • [ 34133-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 7, p. 1662 - 1681
  • 19
  • [ 52054-41-8 ]
  • [ 1885-29-6 ]
  • [ 34133-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 7, p. 1662 - 1681
  • 20
  • [ 52054-41-8 ]
  • [ 34133-58-9 ]
  • [ 143057-10-7 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
  • 21
  • [ 52054-41-8 ]
  • [ 34133-58-9 ]
  • [ 34633-31-3 ]
  • [ 143057-10-7 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1992, # 7, p. 1831 - 1851
  • 22
  • [ 615-58-7 ]
  • [ 544-92-3 ]
  • [ 34133-58-9 ]
Reference: [1] Molecular crystals and liquid crystals, 1983, vol. 82, # 10, p. 331 - 338
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