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[ CAS No. 34671-83-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34671-83-5
Chemical Structure| 34671-83-5
Structure of 34671-83-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 34671-83-5 ]

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Product Details of [ 34671-83-5 ]

CAS No. :34671-83-5 MDL No. :MFCD00014600
Formula : C8H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :HKOAFLAGUQUJQG-UHFFFAOYSA-N
M.W : 158.16 Pubchem ID :123444
Synonyms :

Calculated chemistry of [ 34671-83-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.06
TPSA : 51.56 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 : Yes
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.9 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 23.9 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0614 mg/ml ; 0.000388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 34671-83-5 ]

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 [ 34671-83-5 ]

* 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 [ 34671-83-5 ]
  • Downstream synthetic route of [ 34671-83-5 ]

[ 34671-83-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1722-12-9 ]
  • [ 34671-83-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2005, vol. 42, # 7, p. 1423 - 1428
[2] Journal of Organic Chemistry, 2002, vol. 67, # 2, p. 443 - 449
[3] Synthetic Communications, 1991, vol. 21, # 7, p. 901 - 906
[4] Tetrahedron, 1994, vol. 50, # 41, p. 11893 - 11902
[5] Patent: EP2172470, 2010, A1, . Location in patent: Page/Page column 43
  • 2
  • [ 289-96-3 ]
  • [ 34671-83-5 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 9, p. 2492 - 2494
  • 3
  • [ 31462-54-1 ]
  • [ 34671-83-5 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 18, p. 6550 - 6552
  • 4
  • [ 4595-60-2 ]
  • [ 34671-83-5 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 41, p. 11893 - 11902
[2] Journal of the American Chemical Society, 1980, vol. 102, # 2, p. 611 - 620
  • 5
  • [ 45695-56-5 ]
  • [ 289-96-3 ]
  • [ 34671-83-5 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 31, p. 12285 - 12292
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