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[ CAS No. 112-54-9 ] {[proInfo.proName]}

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Chemical Structure| 112-54-9
Chemical Structure| 112-54-9
Structure of 112-54-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112-54-9 ]

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Product Details of [ 112-54-9 ]

CAS No. :112-54-9 MDL No. :MFCD00007017
Formula : C12H24O Boiling Point : -
Linear Structure Formula :H(CH2)11CHO InChI Key :HFJRKMMYBMWEAD-UHFFFAOYSA-N
M.W : 184.32 Pubchem ID :8194
Synonyms :
Chemical Name :Dodecanal

Calculated chemistry of [ 112-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 10
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.0
TPSA : 17.07 ?2

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) : -3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0728 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (Ali) : -4.98
Solubility : 0.00191 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.01 mg/ml ; 0.0000545 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.83

Safety of [ 112-54-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-54-9 ]

* 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 [ 112-54-9 ]
  • Downstream synthetic route of [ 112-54-9 ]

[ 112-54-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 112-54-9 ]
  • [ 10233-13-3 ]
Reference： [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 16, p. 5648 - 5651
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