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[ CAS No. 138116-34-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 138116-34-4
Chemical Structure| 138116-34-4
Chemical Structure| 138116-34-4
Structure of 138116-34-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138116-34-4 ]

CAS No. :138116-34-4 MDL No. :MFCD06203066
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WNBVEYMTVDMSFZ-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :10796739
Synonyms :

Calculated chemistry of [ 138116-34-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.77
TPSA : 59.14 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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -0.16
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.94
Solubility : 14.4 mg/ml ; 0.116 mol/l
Class : Very soluble
Log S (Ali) : -0.63
Solubility : 29.3 mg/ml ; 0.236 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 4.39 mg/ml ; 0.0354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 138116-34-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P301+P310+P330-P305+P351+P338 UN#:2811
Hazard Statements:H300-H315-H319-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 138116-34-4 ]

* 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 [ 138116-34-4 ]
  • Downstream synthetic route of [ 138116-34-4 ]

[ 138116-34-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 138116-34-4 ]
  • [ 42373-30-8 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 12, p. 1202 - 1206
  • 2
  • [ 42373-30-8 ]
  • [ 138116-34-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 2206 - 2210
[2] Patent: WO2013/13817, 2013, A1, . Location in patent: Page/Page column 144
[3] Patent: US2013/29961, 2013, A1, . Location in patent: Paragraph 0818
  • 3
  • [ 16135-36-7 ]
  • [ 138116-34-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 4
  • [ 1003-73-2 ]
  • [ 138116-34-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 5
  • [ 1074-98-2 ]
  • [ 138116-34-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 6
  • [ 1078-05-3 ]
  • [ 138116-34-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 7
  • [ 504-24-5 ]
  • [ 138116-34-4 ]
Reference: [1] Patent: WO2013/13817, 2013, A1,
[2] Patent: US2013/29961, 2013, A1,
  • 8
  • [ 70298-89-4 ]
  • [ 138116-34-4 ]
Reference: [1] Patent: WO2013/13817, 2013, A1,
[2] Patent: US2013/29961, 2013, A1,
  • 9
  • [ 86847-71-4 ]
  • [ 138116-34-4 ]
Reference: [1] Patent: WO2013/13817, 2013, A1,
[2] Patent: US2013/29961, 2013, A1,
  • 10
  • [ 7418-65-7 ]
  • [ 138116-34-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
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