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[ CAS No. 636-82-8 ] {[proInfo.proName]}

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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 636-82-8
Chemical Structure| 636-82-8
Chemical Structure| 636-82-8
Structure of 636-82-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 636-82-8 ]

CAS No. :636-82-8 MDL No. :MFCD00001545
Formula : C7H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NMEZJSDUZQOPFE-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :69470
Synonyms :

Calculated chemistry of [ 636-82-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.95
TPSA : 37.3 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.63
Solubility : 2.93 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (Ali) : -2.11
Solubility : 0.982 mg/ml ; 0.00778 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.63
Solubility : 29.6 mg/ml ; 0.234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 636-82-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 636-82-8 ]

* 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 [ 636-82-8 ]
  • Downstream synthetic route of [ 636-82-8 ]

[ 636-82-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 636-82-8 ]
  • [ 41088-52-2 ]
Reference: [1] Patent: CN107721866, 2018, A,
  • 2
  • [ 67-66-3 ]
  • [ 108-94-1 ]
  • [ 1123-28-0 ]
  • [ 636-82-8 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 8, p. 1457 - 1471
  • 3
  • [ 75-25-2 ]
  • [ 108-94-1 ]
  • [ 1123-28-0 ]
  • [ 636-82-8 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 8, p. 1457 - 1471
  • 4
  • [ 75-25-2 ]
  • [ 108-94-1 ]
  • [ 1123-28-0 ]
  • [ 636-82-8 ]
  • [ 55106-53-1 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 8, p. 1457 - 1471
  • 5
  • [ 636-82-8 ]
  • [ 141091-37-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 16, p. 4291 - 4294
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