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[ CAS No. 27129-87-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27129-87-9
Chemical Structure| 27129-87-9
Chemical Structure| 27129-87-9
Structure of 27129-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27129-87-9 ]

CAS No. :27129-87-9 MDL No. :MFCD00004648
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :IQWWTJDRVBWBEL-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :33706
Synonyms :

Calculated chemistry of [ 27129-87-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.5
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.905 mg/ml ; 0.00665 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.1 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.146 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 27129-87-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27129-87-9 ]

* 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 [ 27129-87-9 ]
  • Downstream synthetic route of [ 27129-87-9 ]

[ 27129-87-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 27129-87-9 ]
  • [ 27129-86-8 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 44, p. 14488 - 14492
[2] Australian Journal of Chemistry, 2009, vol. 62, # 7, p. 700 - 710
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 2310 - 2316
[4] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1757 - 1763
[5] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[6] Journal of the American Chemical Society, 2008, vol. 130, # 34, p. 11254 - 11255
[7] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 996 - 1003
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