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[ CAS No. 2350-89-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2350-89-2
Chemical Structure| 2350-89-2
Chemical Structure| 2350-89-2
Structure of 2350-89-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2350-89-2 ]

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Product Details of [ 2350-89-2 ]

CAS No. :2350-89-2 MDL No. :MFCD00008620
Formula : C14H12 Boiling Point : -
Linear Structure Formula :C6H5C6H4CHCH2 InChI Key :HDBWAWNLGGMZRQ-UHFFFAOYSA-N
M.W : 180.25 Pubchem ID :16883
Synonyms :

Calculated chemistry of [ 2350-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.97
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 5.04
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 4.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.64
Solubility : 0.00418 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00298 mg/ml ; 0.0000165 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.000789 mg/ml ; 0.00000438 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 2350-89-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2350-89-2 ]

* 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 [ 2350-89-2 ]
  • Downstream synthetic route of [ 2350-89-2 ]

[ 2350-89-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 64-18-6 ]
  • [ 2350-89-2 ]
  • [ 6341-72-6 ]
  • [ 35888-99-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 7, p. 1748 - 1751
  • 2
  • [ 2350-89-2 ]
  • [ 37729-18-3 ]
Reference: [1] Patent: WO2005/14525, 2005, A2, . Location in patent: Page/Page column 31
  • 3
  • [ 2350-89-2 ]
  • [ 3562-73-0 ]
  • [ 37729-18-3 ]
Reference: [1] Synlett, 2004, # 12, p. 2099 - 2102
  • 4
  • [ 2350-89-2 ]
  • [ 3562-73-0 ]
  • [ 37729-18-3 ]
Reference: [1] Synlett, 2012, vol. 23, # 20, p. 2957 - 2960
  • 5
  • [ 558-13-4 ]
  • [ 2350-89-2 ]
  • [ 13026-23-8 ]
Reference: [1] RSC Advances, 2017, vol. 7, # 19, p. 11233 - 11243
  • 6
  • [ 2350-89-2 ]
  • [ 149690-12-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 21, p. 5436 - 5439
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