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[ CAS No. 4744-08-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 4744-08-5
Chemical Structure| 4744-08-5
Structure of 4744-08-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4744-08-5 ]

CAS No. :4744-08-5 MDL No. :MFCD00009245
Formula : C7H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MBNMGGKBGCIEGF-UHFFFAOYSA-N
M.W : 132.20 Pubchem ID :20858
Synonyms :

Calculated chemistry of [ 4744-08-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.93
TPSA : 18.46 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 5.1 mg/ml ; 0.0386 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 2.5 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.35 mg/ml ; 0.0178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 4744-08-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210 UN#:1989
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4744-08-5 ]

* 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 [ 4744-08-5 ]
  • Downstream synthetic route of [ 4744-08-5 ]

[ 4744-08-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 4744-08-5 ]
  • [ 3400-55-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1900, vol. 312, p. 289
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 973
[3] Journal of the Chemical Society, 1925, vol. 127, p. 589
[4] Canadian Journal of Chemistry, 1971, vol. 49, p. 2321 - 2335
  • 2
  • [ 56-23-5 ]
  • [ 128-08-5 ]
  • [ 4744-08-5 ]
  • [ 3400-55-3 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 973
  • 3
  • [ 4744-08-5 ]
  • [ 10024-89-2 ]
  • [ 6000-59-5 ]
  • [ 40834-42-2 ]
Reference: [1] Patent: US5464865, 1995, A,
  • 4
  • [ 4744-08-5 ]
  • [ 68-12-2 ]
  • [ 19125-76-9 ]
  • [ 42588-57-8 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, p. 3030
  • 5
  • [ 4744-08-5 ]
  • [ 68-12-2 ]
  • [ 19125-76-9 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 1, p. 171 - 178
[2] Tetrahedron, 1987, vol. 43, # 1, p. 171 - 178
  • 6
  • [ 4744-08-5 ]
  • [ 1338466-39-9 ]
  • [ 138469-76-8 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 3, p. 1217 - 1232
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