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[ CAS No. 5763-61-1 ] {[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 5763-61-1
Chemical Structure| 5763-61-1
Chemical Structure| 5763-61-1
Structure of 5763-61-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5763-61-1 ]

CAS No. :5763-61-1 MDL No. :MFCD00008116
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DIVNUTGTTIRPQA-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :79832
Synonyms :

Calculated chemistry of [ 5763-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.1
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 9.0 mg/ml ; 0.0538 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 23.7 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.341 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 5763-61-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5763-61-1 ]

* 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 [ 5763-61-1 ]
  • Downstream synthetic route of [ 5763-61-1 ]

[ 5763-61-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 201230-82-2 ]
  • [ 5763-61-1 ]
  • [ 59084-72-9 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2595 - 2598
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