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[ CAS No. 583-60-8 ] {[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| 583-60-8
Chemical Structure| 583-60-8
Structure of 583-60-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 583-60-8 ]

CAS No. :583-60-8 MDL No. :MFCD00001635
Formula : C7H12O Boiling Point : -
Linear Structure Formula :- InChI Key :LFSAPCRASZRSKS-UHFFFAOYSA-N
M.W : 112.17 Pubchem ID :11419
Synonyms :

Calculated chemistry of [ 583-60-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.85
TPSA : 17.07 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 3.66 mg/ml ; 0.0326 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 3.74 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 3.3 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 583-60-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210 UN#:1224
Hazard Statements:H225-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 583-60-8 ]

* 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 [ 583-60-8 ]
  • Downstream synthetic route of [ 583-60-8 ]

[ 583-60-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 67-56-1 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 1133 - 1135
[2] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 1133 - 1135
[3] Bulletin of the Chemical Society of Japan, 1999, vol. 72, # 11, p. 2515 - 2521
[4] Journal of Chemical Research - Part S, 1999, # 2, p. 122 - 123
  • 2
  • [ 1686-22-2 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
  • [ 30956-41-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 7, p. 2399 - 2400
  • 3
  • [ 67-56-1 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
  • [ 185035-74-9 ]
Reference: [1] Journal of Chemical Research - Part S, 1999, # 2, p. 122 - 123
  • 4
  • [ 67-56-1 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
Reference: [1] Journal of Chemical Research - Part S, 1999, # 2, p. 122 - 123
  • 5
  • [ 67-56-1 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
  • [ 30956-41-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 7, p. 2399 - 2400
  • 6
  • [ 67-56-1 ]
  • [ 583-60-8 ]
  • [ 2046-21-1 ]
Reference: [1] Journal of Chemical Research - Part S, 1999, # 2, p. 122 - 123
  • 7
  • [ 583-60-8 ]
  • [ 13319-71-6 ]
Reference: [1] Journal of Chemical Research - Part S, 2000, # 7, p. 328 - 329
  • 8
  • [ 583-60-8 ]
  • [ 98-95-3 ]
  • [ 1205-39-6 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 7, p. 1692 - 1695
  • 9
  • [ 583-60-8 ]
  • [ 62-53-3 ]
  • [ 1205-39-6 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 17, p. 3297 - 3305
[2] Chemical Science, 2017, vol. 8, # 3, p. 2131 - 2142
  • 10
  • [ 583-60-8 ]
  • [ 79389-39-2 ]
Reference: [1] Patent: WO2011/14817, 2011, A1,
  • 11
  • [ 583-60-8 ]
  • [ 79389-41-6 ]
  • [ 79389-39-2 ]
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 3, p. 238 - 244
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