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[ CAS No. 4755-81-1 ] {[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+
Chemical Structure| 4755-81-1
Chemical Structure| 4755-81-1
Structure of 4755-81-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4755-81-1 ]

CAS No. :4755-81-1 MDL No. :MFCD00008757
Formula : C5H7ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GYQRIAVRKLRQKP-UHFFFAOYSA-N
M.W : 150.56 Pubchem ID :107332
Synonyms :

Calculated chemistry of [ 4755-81-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.43
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 14.7 mg/ml ; 0.0977 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.99 mg/ml ; 0.0664 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.94
Solubility : 17.3 mg/ml ; 0.115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 4755-81-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:1760
Hazard Statements:H314-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4755-81-1 ]

* 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 [ 4755-81-1 ]
  • Downstream synthetic route of [ 4755-81-1 ]

[ 4755-81-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 115-08-2 ]
  • [ 4755-81-1 ]
  • [ 81569-44-0 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 891
  • 2
  • [ 4755-81-1 ]
  • [ 108-46-3 ]
  • [ 6174-86-3 ]
Reference: [1] Heterocycles, 2007, vol. 71, # 12, p. 2721 - 2733
  • 3
  • [ 4755-81-1 ]
  • [ 17356-08-0 ]
  • [ 3829-80-9 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 24, p. 7253 - 7264
[2] Patent: WO2008/81399, 2008, A2, . Location in patent: Page/Page column 66
[3] Patent: WO2009/16560, 2009, A2, . Location in patent: Page/Page column 42; 75-76
[4] Patent: US2010/16401, 2010, A1, . Location in patent: Page/Page column 40
  • 4
  • [ 105-45-3 ]
  • [ 4755-81-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4660 - 4671
[2] Synthesis, 1987, # 2, p. 188 - 190
[3] Australian Journal of Chemistry, 2007, vol. 60, # 5, p. 358 - 362
[4] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[5] Journal of the American Chemical Society, 1939, vol. 61, p. 891
[6] Journal of Chemical Research, 2011, vol. 35, # 4, p. 243 - 245
  • 5
  • [ 141-97-9 ]
  • [ 4755-81-1 ]
  • [ 609-15-4 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 2, p. 275 - 278
  • 6
  • [ 6134-69-6 ]
  • [ 4755-81-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1972, vol. 34, # 2, p. 209 - 219
  • 7
  • [ 504-29-0 ]
  • [ 4755-81-1 ]
  • [ 943112-78-5 ]
Reference: [1] Journal of Chemical Research, 2011, vol. 35, # 4, p. 243 - 245
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