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[ CAS No. 541-47-9 ] {[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+
Chemical Structure| 541-47-9
Chemical Structure| 541-47-9
Structure of 541-47-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 541-47-9 ]

CAS No. :541-47-9 MDL No. :MFCD00004366
Formula : C5H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YYPNJNDODFVZLE-UHFFFAOYSA-N
M.W : 100.12 Pubchem ID :10931
Synonyms :

Calculated chemistry of [ 541-47-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.45
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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 6.68 mg/ml ; 0.0667 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 2.39 mg/ml ; 0.0239 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 91.5 mg/ml ; 0.914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 541-47-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P403+P233-P405-P501 UN#:3261
Hazard Statements:H302+H312-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 541-47-9 ]

* 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 [ 541-47-9 ]
  • Downstream synthetic route of [ 541-47-9 ]

[ 541-47-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 541-47-9 ]
  • [ 61934-55-2 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 3, p. 385 - 389
[2] Synthesis, 2004, # 17, p. 2813 - 2820
[3] Tetrahedron, 1996, vol. 52, # 37, p. 12137 - 12158
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 10, p. 3074 - 3077
[5] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6647 - 6650
[6] Chemical Communications, 2013, vol. 49, # 29, p. 2989 - 2991
[7] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8543 - 8560
[8] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4053 - 4069
  • 2
  • [ 541-47-9 ]
  • [ 29342-05-0 ]
Reference: [1] Patent: CN107417608, 2017, A,
  • 3
  • [ 541-47-9 ]
  • [ 2280-48-0 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 8, p. 2582 - 2583
  • 4
  • [ 541-47-9 ]
  • [ 42514-50-1 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1983, vol. 38, # 9, p. 1146 - 1155
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 12, p. 3682 - 3685
  • 5
  • [ 91-16-7 ]
  • [ 541-47-9 ]
  • [ 4136-26-9 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 19, p. 3735 - 3743
  • 6
  • [ 541-47-9 ]
  • [ 4136-26-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 9, p. 2013 - 2018
  • 7
  • [ 541-47-9 ]
  • [ 56-40-6 ]
  • [ 33008-07-0 ]
Reference: [1] Biomedical Mass Spectrometry, 1979, vol. 6, # 10, p. 439 - 443
  • 8
  • [ 541-47-9 ]
  • [ 137-07-5 ]
  • [ 51942-41-7 ]
  • [ 1141-88-4 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 4, p. 939 - 946
  • 9
  • [ 541-47-9 ]
  • [ 129765-95-3 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 12, p. 2218 - 2243
[2] European Journal of Organic Chemistry, 2013, # 6, p. 1093 - 1099
  • 10
  • [ 541-47-9 ]
  • [ 41621-49-2 ]
Reference: [1] Patent: CN107417608, 2017, A,
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