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[ CAS No. 841296-15-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 841296-15-9
Chemical Structure| 841296-15-9
Chemical Structure| 841296-15-9
Structure of 841296-15-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 841296-15-9 ]

CAS No. :841296-15-9 MDL No. :MFCD16660047
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VNDSSJJSVMYZKF-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :46911801
Synonyms :

Calculated chemistry of [ 841296-15-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.51
TPSA : 69.39 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.88 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -2.16
Solubility : 1.24 mg/ml ; 0.00691 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.55 mg/ml ; 0.00867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 841296-15-9 ]

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 [ 841296-15-9 ]

* 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 [ 841296-15-9 ]
  • Downstream synthetic route of [ 841296-15-9 ]

[ 841296-15-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 148625-35-8 ]
  • [ 841296-15-9 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 2, p. 416 - 417
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 22, p. 6827 - 6830
[3] Chemistry - A European Journal, 2012, vol. 18, # 18, p. 5530 - 5535
  • 2
  • [ 841296-14-8 ]
  • [ 841296-15-9 ]
Reference: [1] Patent: WO2005/12288, 2005, A1, . Location in patent: Page/Page column 126
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