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[ CAS No. 2435-46-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2435-46-3
Chemical Structure| 2435-46-3
Chemical Structure| 2435-46-3
Structure of 2435-46-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2435-46-3 ]

CAS No. :2435-46-3 MDL No. :MFCD13174793
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BKKOBNUFBYAVQN-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :17756625
Synonyms :

Calculated chemistry of [ 2435-46-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.92
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.08 mg/ml ; 0.04 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.08 mg/ml ; 0.0465 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.51 mg/ml ; 0.0165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 2435-46-3 ]

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

Application In Synthesis of [ 2435-46-3 ]

* 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 [ 2435-46-3 ]
  • Downstream synthetic route of [ 2435-46-3 ]

[ 2435-46-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 124-38-9 ]
  • [ 59021-15-7 ]
  • [ 2435-46-3 ]
Reference: [1] Patent: WO2011/105628, 2011, A1, . Location in patent: Page/Page column 82
  • 2
  • [ 13360-65-1 ]
  • [ 2435-46-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1893, vol. <2> 47, p. 494,506, 508[2] Journal fuer Praktische Chemie (Leipzig), 1897, vol. 55, p. 51
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