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[ CAS No. 18031-40-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18031-40-8
Chemical Structure| 18031-40-8
Structure of 18031-40-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18031-40-8 ]

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Product Details of [ 18031-40-8 ]

CAS No. :18031-40-8 MDL No. :MFCD00001543
Formula : C10H14O Boiling Point : -
Linear Structure Formula :- InChI Key :RUMOYJJNUMEFDD-SNVBAGLBSA-N
M.W : 150.22 Pubchem ID :2724159
Synonyms :
Chemical Name :(S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

Calculated chemistry of [ 18031-40-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.32
TPSA : 17.07 ?2

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) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.368 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.104 mg/ml ; 0.000696 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.22 mg/ml ; 0.0148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 18031-40-8 ]

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 [ 18031-40-8 ]

* 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.

  • Downstream synthetic route of [ 18031-40-8 ]

[ 18031-40-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18031-40-8 ]
  • [ 124755-24-4 ]
  • [ 639009-29-3 ]
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