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[ CAS No. 42885-14-3 ] {[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+
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3d Animation Molecule Structure of 42885-14-3
Chemical Structure| 42885-14-3
Chemical Structure| 42885-14-3
Structure of 42885-14-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42885-14-3 ]

CAS No. :42885-14-3 MDL No. :MFCD00673151
Formula : C7H6N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VDWQWOXVBXURMT-UHFFFAOYSA-N
M.W :118.14 Pubchem ID :637838
Synonyms :

Calculated chemistry of [ 42885-14-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.92
TPSA : 36.68 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 2.6 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 5.96 mg/ml ; 0.0505 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.423 mg/ml ; 0.00358 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 42885-14-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42885-14-3 ]

* 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 [ 42885-14-3 ]
  • Downstream synthetic route of [ 42885-14-3 ]

[ 42885-14-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 70-57-5 ]
  • [ 42885-14-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 16, p. 3168 - 3185
[2] Patent: US5616601, 1997, A,
[3] Patent: EP1193265, 2002, A2, . Location in patent: Page column
  • 2
  • [ 591-22-0 ]
  • [ 42885-14-3 ]
  • [ 1195-58-0 ]
Reference: [1] Patent: US4778890, 1988, A,
  • 3
  • [ 591-22-0 ]
  • [ 42885-14-3 ]
  • [ 100910-66-5 ]
  • [ 70-57-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 29, p. 7250 - 7253
  • 4
  • [ 420-04-2 ]
  • [ 152803-03-7 ]
  • [ 42885-14-3 ]
Reference: [1] Patent: US5508293, 1996, A,
  • 5
  • [ 67-56-1 ]
  • [ 42885-14-3 ]
  • [ 29681-45-6 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 15, p. 3040 - 3048
  • 6
  • [ 591-22-0 ]
  • [ 42885-14-3 ]
  • [ 100910-66-5 ]
  • [ 70-57-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 29, p. 7250 - 7253
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