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[ CAS No. 85290-77-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85290-77-3
Chemical Structure| 85290-77-3
Chemical Structure| 85290-77-3
Structure of 85290-77-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85290-77-3 ]

CAS No. :85290-77-3 MDL No. :MFCD12180245
Formula : C8H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BUPSXJWSGYSVFL-UHFFFAOYSA-N
M.W :168.19 Pubchem ID :13031732
Synonyms :

Calculated chemistry of [ 85290-77-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.54
TPSA : 44.12 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.98 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 7.35 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.69 mg/ml ; 0.0219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 85290-77-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85290-77-3 ]

* 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 [ 85290-77-3 ]
  • Downstream synthetic route of [ 85290-77-3 ]

[ 85290-77-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 85290-77-3 ]
  • [ 31728-75-3 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
[2] Patent: EP1176140, 2002, A1, . Location in patent: Page 41
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