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[ CAS No. 76393-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 76393-16-3
Chemical Structure| 76393-16-3
Structure of 76393-16-3 * Storage: {[proInfo.prStorage]}
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Product Citations

Product Details of [ 76393-16-3 ]

CAS No. :76393-16-3 MDL No. :MFCD00013849
Formula : C10H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HXVGHXDQGUPUKY-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :522616
Synonyms :

Calculated chemistry of [ 76393-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.31
TPSA : 55.73 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) : -4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.0995 mg/ml ; 0.000521 mol/l
Class : Soluble
Log S (Ali) : -4.35
Solubility : 0.00847 mg/ml ; 0.0000443 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.255 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 76393-16-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2206
Hazard Statements:H302-H315-H319-H331-H334-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 76393-16-3 ]

* 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 [ 76393-16-3 ]
  • Downstream synthetic route of [ 76393-16-3 ]

[ 76393-16-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 76393-16-3 ]
  • [ 72368-50-4 ]
  • [ 35472-56-1 ]
  • [ 29055-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2750 - 2753
  • 2
  • [ 76393-16-3 ]
  • [ 29055-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2750 - 2753
  • 3
  • [ 76393-16-3 ]
  • [ 72368-50-4 ]
  • [ 35472-56-1 ]
  • [ 29055-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2750 - 2753
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