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[ CAS No. 4501-39-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4501-39-7
Chemical Structure| 4501-39-7
Chemical Structure| 4501-39-7
Structure of 4501-39-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4501-39-7 ]

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Product Details of [ 4501-39-7 ]

CAS No. :4501-39-7 MDL No. :MFCD29036695
Formula : C14H20 Boiling Point : -
Linear Structure Formula :- InChI Key :NXDYRIDLOUSORJ-UHFFFAOYSA-N
M.W : 188.31 Pubchem ID :12427318
Synonyms :

Calculated chemistry of [ 4501-39-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.1
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.14
Log Po/w (XLOGP3) : 5.24
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 5.19
Log Po/w (SILICOS-IT) : 4.51
Consensus Log Po/w : 4.48

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00604 mg/ml ; 0.0000321 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00193 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.00444 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.47

Safety of [ 4501-39-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4501-39-7 ]

* 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 [ 4501-39-7 ]
  • Downstream synthetic route of [ 4501-39-7 ]

[ 4501-39-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 92-91-1 ]
  • [ 4501-39-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1159
  • 2
  • [ 345-55-1 ]
  • [ 4501-39-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1159
  • 3
  • [ 321-60-8 ]
  • [ 4501-39-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1159
  • 4
  • [ 18594-05-3 ]
  • [ 4501-39-7 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 24, p. 7441 - 7460
  • 5
  • [ 100-41-4 ]
  • [ 110-83-8 ]
  • [ 4501-39-7 ]
Reference: [1] Doklady Chemistry, 1962, vol. 145, p. 721 - 723[2] Doklady Akademii Nauk SSSR, 1962, vol. 145, # 5, p. 1061 - 1063
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