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[ CAS No. 112-42-5 ] {[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
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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| 112-42-5
Chemical Structure| 112-42-5
Structure of 112-42-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-42-5 ]

CAS No. :112-42-5 MDL No. :MFCD00004751
Formula : C11H24O Boiling Point : -
Linear Structure Formula :- InChI Key :KJIOQYGWTQBHNH-UHFFFAOYSA-N
M.W : 172.31 Pubchem ID :8184
Synonyms :
Undecyl alcohol;1-Hendecanol;Undecanol;Tip-Nip;Decyl carbinol;C11 alcohol;Alcohol, undecyl

Calculated chemistry of [ 112-42-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 9
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.15
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 4.59
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.107 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (Ali) : -4.74
Solubility : 0.00314 mg/ml ; 0.0000182 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0317 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.75

Safety of [ 112-42-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P302+P352+P312-P305+P351+P338+P310-P312-P362+P364-P391-P501 UN#:3082
Hazard Statements:H303-H312-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112-42-5 ]

* 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 [ 112-42-5 ]
  • Downstream synthetic route of [ 112-42-5 ]

[ 112-42-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6287-90-7 ]
  • [ 112-42-5 ]
  • [ 1611-56-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 6, p. 1143 - 1147
  • 2
  • [ 1426824-96-5 ]
  • [ 112-42-5 ]
  • [ 6443-69-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
  • 3
  • [ 693-67-4 ]
  • [ 3840-31-1 ]
  • [ 112-42-5 ]
  • [ 6443-69-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
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