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[ CAS No. 59674-85-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59674-85-0
Chemical Structure| 59674-85-0
Chemical Structure| 59674-85-0
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Product Details of [ 59674-85-0 ]

CAS No. :59674-85-0 MDL No. :MFCD13191696
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YJVIGCMCVAFCCB-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :401837
Synonyms :

Calculated chemistry of [ 59674-85-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.59
TPSA : 91.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.83 mg/ml ; 0.0273 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.76 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.293 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 59674-85-0 ]

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

Application In Synthesis of [ 59674-85-0 ]

* 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 [ 59674-85-0 ]
  • Downstream synthetic route of [ 59674-85-0 ]

[ 59674-85-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 174565-63-0 ]
  • [ 59674-85-0 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2644,2646
[2] Organic and Biomolecular Chemistry, 2010, vol. 8, # 22, p. 5053 - 5055
  • 2
  • [ 619-17-0 ]
  • [ 59674-85-0 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2644,2646
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