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[ CAS No. 442850-71-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 442850-71-7
Chemical Structure| 442850-71-7
Chemical Structure| 442850-71-7
Structure of 442850-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 442850-71-7 ]

CAS No. :442850-71-7 MDL No. :MFCD11054260
Formula : C7H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :NDKNRZPWSLAZNF-UHFFFAOYSA-N
M.W : 139.20 Pubchem ID :39869098
Synonyms :

Calculated chemistry of [ 442850-71-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.2
TPSA : 43.84 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.42 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.28 mg/ml ; 0.0523 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 8.14 mg/ml ; 0.0585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 442850-71-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 442850-71-7 ]

* 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 [ 442850-71-7 ]
  • Downstream synthetic route of [ 442850-71-7 ]

[ 442850-71-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7400-27-3 ]
  • [ 920-37-6 ]
  • [ 1152980-49-8 ]
  • [ 442850-71-7 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 52, p. 6799 - 6801
[2] Synthesis (Germany), 2015, vol. 47, # 2, p. 242 - 248
  • 2
  • [ 7400-27-3 ]
  • [ 920-37-6 ]
  • [ 442850-71-7 ]
Reference: [1] Patent: US2008/58347, 2008, A1, . Location in patent: Page/Page column 63
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