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[ CAS No. 7786-61-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
3d Animation Molecule Structure of 7786-61-0
Chemical Structure| 7786-61-0
Chemical Structure| 7786-61-0
Structure of 7786-61-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7786-61-0 ]

CAS No. :7786-61-0 MDL No. :MFCD00015437
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YOMSJEATGXXYPX-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :332
Synonyms :

Calculated chemistry of [ 7786-61-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.05
TPSA : 29.46 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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.231 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.123 mg/ml ; 0.000821 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.63 mg/ml ; 0.0042 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 7786-61-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:1760
Hazard Statements:H302-H314-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7786-61-0 ]

* 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 [ 7786-61-0 ]
  • Downstream synthetic route of [ 7786-61-0 ]

[ 7786-61-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7786-61-0 ]
  • [ 7417-21-2 ]
Reference: [1] Chemical Biology and Drug Design, 2011, vol. 78, # 1, p. 101 - 111
  • 2
  • [ 124-38-9 ]
  • [ 7786-61-0 ]
  • [ 1135-23-5 ]
  • [ 861515-81-3 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 40, p. 13969 - 13972
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