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[ CAS No. 21717-29-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 21717-29-3
Chemical Structure| 21717-29-3
Chemical Structure| 21717-29-3
Structure of 21717-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21717-29-3 ]

CAS No. :21717-29-3 MDL No. :MFCD00218265
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXKAUUVMXZIJNZ-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :89021
Synonyms :

Calculated chemistry of [ 21717-29-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.41
TPSA : 38.91 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.65 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.13 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.474 mg/ml ; 0.00388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 21717-29-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21717-29-3 ]

* 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 [ 21717-29-3 ]
  • Downstream synthetic route of [ 21717-29-3 ]

[ 21717-29-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 95337-73-8 ]
  • [ 21717-29-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2801 - 2807
[2] Patent: WO2008/133753, 2008, A2, . Location in patent: Page/Page column 58
  • 2
  • [ 45644-21-1 ]
  • [ 557-20-0 ]
  • [ 21717-29-3 ]
Reference: [1] Patent: WO2011/112995, 2011, A1, . Location in patent: Page/Page column 69
[2] Patent: US2014/148430, 2014, A1, . Location in patent: Paragraph 0372
  • 3
  • [ 100-71-0 ]
  • [ 21717-29-3 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 67
  • 4
  • [ 32570-89-1 ]
  • [ 21717-29-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, p. 2801 - 2807
[2] Patent: WO2008/133753, 2008, A2,
  • 5
  • [ 32570-89-1 ]
  • [ 74-88-4 ]
  • [ 21717-29-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 14, p. 800 - 801
  • 6
  • [ 21717-29-3 ]
  • [ 83004-13-1 ]
Reference: [1] Farmaco, Edizione Scientifica, 1982, vol. 37, # 6, p. 398 - 410
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