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[ CAS No. 65326-33-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 65326-33-2
Chemical Structure| 65326-33-2
Chemical Structure| 65326-33-2
Structure of 65326-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65326-33-2 ]

CAS No. :65326-33-2 MDL No. :MFCD02258895
Formula : C7H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :BNVLGAQNNFJKHG-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :12711131
Synonyms :

Calculated chemistry of [ 65326-33-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.84
TPSA : 55.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.03 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.36 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.46 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 65326-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65326-33-2 ]

* 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 [ 65326-33-2 ]
  • Downstream synthetic route of [ 65326-33-2 ]

[ 65326-33-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 79574-70-2 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1981, vol. 215, # 2, p. 139 - 150
  • 2
  • [ 55676-21-6 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
  • 3
  • [ 161987-58-2 ]
  • [ 65326-33-2 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 2, p. 635 - 648
  • 4
  • [ 86847-59-8 ]
  • [ 65326-33-2 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 2, p. 635 - 648
  • 5
  • [ 372-48-5 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1981, vol. 215, # 2, p. 139 - 150
  • 6
  • [ 79574-61-1 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1981, vol. 215, # 2, p. 139 - 150
  • 7
  • [ 109-09-1 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
  • 8
  • [ 131674-39-0 ]
  • [ 65326-33-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 9, p. 2409 - 2415
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