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[ CAS No. 605-02-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 605-02-7
Chemical Structure| 605-02-7
Structure of 605-02-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 605-02-7 ]

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Product Details of [ 605-02-7 ]

CAS No. :605-02-7 MDL No. :MFCD00003983
Formula : C16H12 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IYDMICQAKLQHLA-UHFFFAOYSA-N
M.W : 204.27 Pubchem ID :11795
Synonyms :

Calculated chemistry of [ 605-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.38
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 5.13
Log Po/w (WLOGP) : 4.51
Log Po/w (MLOGP) : 5.63
Log Po/w (SILICOS-IT) : 4.63
Consensus Log Po/w : 4.51

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00199 mg/ml ; 0.00000972 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00273 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.59
Solubility : 0.0000519 mg/ml ; 0.000000254 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.24

Safety of [ 605-02-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 605-02-7 ]

* 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 [ 605-02-7 ]

[ 605-02-7 ] Synthesis Path-Downstream   1~4

  • 1
  • polystyrene [ No CAS ]
  • [ 832-71-3 ]
  • [ 120-12-7 ]
  • [ 605-02-7 ]
  • [ 781-17-9 ]
  • 2
  • scrap tire [ No CAS ]
  • [ 1454-85-9 ]
  • [ 85-01-8 ]
  • [ 120-12-7 ]
  • [ 605-02-7 ]
  • 3
  • [ 870774-25-7 ]
  • [ 605-02-7 ]
  • 4
  • [ 90-11-9 ]
  • [ 1626-24-0 ]
  • [ 604-53-5 ]
  • [ 605-02-7 ]
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