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[ CAS No. 69976-70-1 ] {[proInfo.proName]}

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Chemical Structure| 69976-70-1
Chemical Structure| 69976-70-1
Structure of 69976-70-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69976-70-1 ]

CAS No. :69976-70-1 MDL No. :MFCD11046202
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QTVGOWDJTGISJG-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :11769120
Synonyms :

Calculated chemistry of [ 69976-70-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.42
TPSA : 62.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.15 mg/ml ; 0.0064 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.478 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.567 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 69976-70-1 ]

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

Application In Synthesis of [ 69976-70-1 ]

* 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 [ 69976-70-1 ]
  • Downstream synthetic route of [ 69976-70-1 ]

[ 69976-70-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 872270-50-3 ]
  • [ 69976-70-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1935, vol. 65, p. 1127,1136
[2] Journal of the American Chemical Society, 2010, vol. 132, # 51, p. 18351 - 18360
  • 2
  • [ 3113-72-2 ]
  • [ 69976-70-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1935, vol. 65, p. 1127,1136
[2] Journal of the American Chemical Society, 2010, vol. 132, # 51, p. 18351 - 18360
  • 3
  • [ 38818-49-4 ]
  • [ 69976-70-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1935, vol. 65, p. 1127,1136
[2] Journal of the American Chemical Society, 2010, vol. 132, # 51, p. 18351 - 18360
  • 4
  • [ 38818-49-4 ]
  • [ 105-53-3 ]
  • [ 69976-70-1 ]
Reference: [1] Helvetica Chimica Acta, 1979, vol. 62, p. 271 - 303
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