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[ CAS No. 434935-69-0 ] {[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| 434935-69-0
Chemical Structure| 434935-69-0
Structure of 434935-69-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 434935-69-0 ]

CAS No. :434935-69-0 MDL No. :MFCD06797117
Formula : C16H12N2O7 Boiling Point : -
Linear Structure Formula :(CH3NO2C6H3CO)2O InChI Key :YEKPNMQQSPHKBP-UHFFFAOYSA-N
M.W : 344.28 Pubchem ID :10472648
Synonyms :

Calculated chemistry of [ 434935-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.21
TPSA : 135.01 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0216 mg/ml ; 0.0000628 mol/l
Class : Moderately soluble
Log S (Ali) : -6.12
Solubility : 0.00026 mg/ml ; 0.000000755 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0306 mg/ml ; 0.0000889 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 434935-69-0 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 434935-69-0 ]

* 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 [ 434935-69-0 ]
  • Downstream synthetic route of [ 434935-69-0 ]

[ 434935-69-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 13506-76-8 ]
  • [ 434935-69-0 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 42, p. 7535 - 7539
[2] Journal of Organic Chemistry, 2004, vol. 69, # 6, p. 1822 - 1830
[3] Chemische Berichte, 1919, vol. 52, p. 1083
  • 2
  • [ 13506-76-8 ]
  • [ 66232-57-3 ]
  • [ 434935-69-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 6, p. 1822 - 1830
[2] Heterocycles, 2008, vol. 76, # 2, p. 1313 - 1328
  • 3
  • [ 38870-89-2 ]
  • [ 13506-76-8 ]
  • [ 19500-95-9 ]
  • [ 434935-69-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 6, p. 1822 - 1830
  • 4
  • [ 66232-57-3 ]
  • [ 434935-69-0 ]
Reference: [1] Chemische Berichte, 1919, vol. 52, p. 1083
  • 5
  • [ 1885-76-3 ]
  • [ 434935-69-0 ]
Reference: [1] Chemische Berichte, 1919, vol. 52, p. 1083
  • 6
  • [ 40637-78-3 ]
  • [ 434935-69-0 ]
Reference: [1] Chemische Berichte, 1919, vol. 52, p. 1083
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