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[ CAS No. 4984-22-9 ] {[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| 4984-22-9
Chemical Structure| 4984-22-9
Structure of 4984-22-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4984-22-9 ]

CAS No. :4984-22-9 MDL No. :MFCD01632587
Formula : C4H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ARXJGSRGQADJSQ-SCSAIBSYSA-N
M.W : 90.12 Pubchem ID :2733589
Synonyms :

Calculated chemistry of [ 4984-22-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.59
TPSA : 29.46 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.16
Solubility : 62.4 mg/ml ; 0.692 mol/l
Class : Very soluble
Log S (Ali) : 0.01
Solubility : 91.5 mg/ml ; 1.02 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.18
Solubility : 60.1 mg/ml ; 0.667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 4984-22-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4984-22-9 ]

* 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 [ 4984-22-9 ]
  • Downstream synthetic route of [ 4984-22-9 ]

[ 4984-22-9 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 67-56-1 ]
  • [ 16088-62-3 ]
  • [ 4984-22-9 ]
  • [ 6131-59-5 ]
  • [ 19141-39-0 ]
Reference: [1] Chemical Communications, 2008, # 11, p. 1287 - 1289
  • 2
  • [ 5878-19-3 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 2, p. 275 - 291
[2] Tetrahedron Asymmetry, 1999, vol. 10, # 21, p. 4083 - 4086
  • 3
  • [ 107-98-2 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
Reference: [1] Tetrahedron Asymmetry, 2000, vol. 11, # 23, p. 4781 - 4790
[2] Molecules, 2016, vol. 21, # 11,
[3] Analytical Chemistry, 2018, vol. 90, # 15, p. 9182 - 9188
  • 4
  • [ 107-98-2 ]
  • [ 4984-22-9 ]
Reference: [1] Tetrahedron Asymmetry, 2000, vol. 11, # 23, p. 4781 - 4790
  • 5
  • [ 108-65-6 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 22, p. 4201 - 4204
  • 6
  • [ 67-56-1 ]
  • [ 15448-47-2 ]
  • [ 4984-22-9 ]
  • [ 1589-47-5 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 10, p. 1682 - 1688
  • 7
  • [ 113429-86-0 ]
  • [ 124-41-4 ]
  • [ 4984-22-9 ]
Reference: [1] Makromolekulare Chemie, 1966, vol. 90, p. 131,133
  • 8
  • [ 67-56-1 ]
  • [ 15448-47-2 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
  • [ 116422-39-0 ]
  • [ 6131-59-5 ]
  • [ 76946-23-1 ]
  • [ 76946-22-0 ]
Reference: [1] Chemistry - A European Journal, 1997, vol. 3, # 12, p. 2063 - 2070
  • 9
  • [ 67-56-1 ]
  • [ 16088-62-3 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
  • [ 116422-39-0 ]
  • [ 6131-59-5 ]
  • [ 76946-23-1 ]
  • [ 76946-22-0 ]
Reference: [1] Chemistry - A European Journal, 1997, vol. 3, # 12, p. 2063 - 2070
  • 10
  • [ 5878-19-3 ]
  • [ 67-63-0 ]
  • [ 4984-22-9 ]
  • [ 67-64-1 ]
Reference: [1] Chemistry - A European Journal, 2010, vol. 16, # 36, p. 11012 - 11019
  • 11
  • [ 67-56-1 ]
  • [ 15448-47-2 ]
  • [ 4984-22-9 ]
  • [ 1589-47-5 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 10, p. 1682 - 1688
  • 12
  • [ 67-56-1 ]
  • [ 16088-62-3 ]
  • [ 4984-22-9 ]
  • [ 6131-59-5 ]
  • [ 19141-39-0 ]
Reference: [1] Chemical Communications, 2008, # 11, p. 1287 - 1289
  • 13
  • [ 67-56-1 ]
  • [ 15448-47-2 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
  • [ 116422-39-0 ]
  • [ 6131-59-5 ]
  • [ 76946-23-1 ]
  • [ 76946-22-0 ]
Reference: [1] Chemistry - A European Journal, 1997, vol. 3, # 12, p. 2063 - 2070
  • 14
  • [ 67-56-1 ]
  • [ 16088-62-3 ]
  • [ 26550-55-0 ]
  • [ 4984-22-9 ]
  • [ 116422-39-0 ]
  • [ 6131-59-5 ]
  • [ 76946-23-1 ]
  • [ 76946-22-0 ]
Reference: [1] Chemistry - A European Journal, 1997, vol. 3, # 12, p. 2063 - 2070
  • 15
  • [ 67-56-1 ]
  • [ 16088-62-3 ]
  • [ 4984-22-9 ]
  • [ 6131-59-5 ]
  • [ 19141-39-0 ]
Reference: [1] Chemical Communications, 2008, # 11, p. 1287 - 1289
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