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[ CAS No. 21834-92-4 ] {[proInfo.proName]}

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Chemical Structure| 21834-92-4
Chemical Structure| 21834-92-4
Structure of 21834-92-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21834-92-4 ]

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Product Details of [ 21834-92-4 ]

CAS No. :21834-92-4 MDL No. :MFCD00036615
Formula : C13H16O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 188.27 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 21834-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.77
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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.23

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 : 0.116 mg/ml ; 0.000618 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0671 mg/ml ; 0.000356 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0407 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 21834-92-4 ]

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

Application In Synthesis of [ 21834-92-4 ]

* 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 [ 21834-92-4 ]

[ 21834-92-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1076-38-6 ]
  • [ 21834-92-4 ]
  • [ 132356-41-3 ]
  • 2
  • [ 21834-92-4 ]
  • [ 161533-36-4 ]
  • 2-phenyl-3-(2-methylpropyl)-9-methylcarbazole [ No CAS ]
  • 2-(2-methylpropyl)-3-phenyl-9-methylcarbazole [ No CAS ]
  • 3
  • [ 21834-92-4 ]
  • [ 188829-70-1 ]
  • (E)-1-(2,3-Dihydro-1H-pyrrolo[1,2-a]indol-1-yl)-5-methyl-2-phenyl-hex-2-en-1-one [ No CAS ]
  • 4
  • [ 21834-92-4 ]
  • [ 6630-33-7 ]
  • 1-isopropyl-3-phenylnaphthalene [ No CAS ]
  • 5
  • ((E)-1-Diethoxymethyl-4-methyl-pent-1-enyl)-benzene [ No CAS ]
  • [ 21834-92-4 ]
  • (Z)-5-methyl-2-phenylhex-2-enal [ No CAS ]
  • 6
  • [ 21834-92-4 ]
  • [ 82969-91-3 ]
  • 1-[(E)-5-methyl-2-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-hexenyl]-1H-1,2,4-triazole [ No CAS ]
  • 1-[(E)-5-methyl-2-phenyl-3-(1H-1,2,4-triazol-1-yl)-1-hexenyl]-1H-1,2,4-triazole [ No CAS ]
  • 7
  • [ 21834-92-4 ]
  • [ 542-92-7 ]
  • (4SR,4aRS,7aRS)-4,4a,5,7a-tetrahydro-4-isobutyl-3-phenylcyclopenta[b]pyran [ No CAS ]
  • (4RS,4aRS,7aRS)-4,4a,5,7a-tetrahydro-4-isobutyl-3-phenylcyclopenta[b]pyran [ No CAS ]
  • (1RS,2SR,3RS,4SR)-3-isobutyl-2-phenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde [ No CAS ]
  • (1RS,2RS,3SR,4SR)-3-isobutyl-2-phenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde [ No CAS ]
  • 8
  • [ 675-10-5 ]
  • [ 21834-92-4 ]
  • 2-isobutyl-7-methyl-3-phenyl-2<i>H</i>-pyrano[4,3-<i>b</i>]pyran-5-one [ No CAS ]
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