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[ CAS No. 645-49-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 645-49-8
Chemical Structure| 645-49-8
Chemical Structure| 645-49-8
Structure of 645-49-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 645-49-8 ]

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Product Details of [ 645-49-8 ]

CAS No. :645-49-8 MDL No. :MFCD00004788
Formula : C14H12 Boiling Point : -
Linear Structure Formula :C2H2(C6H5)2 InChI Key :PJANXHGTPQOBST-QXMHVHEDSA-N
M.W : 180.25 Pubchem ID :5356785
Synonyms :

Calculated chemistry of [ 645-49-8 ]      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 : 61.81
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) : -3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.81
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00583 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.00517 mg/ml ; 0.0000287 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00179 mg/ml ; 0.00000995 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.74

Safety of [ 645-49-8 ]

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 [ 645-49-8 ]

* 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.

  • Upstream synthesis route of [ 645-49-8 ]
  • Downstream synthetic route of [ 645-49-8 ]

[ 645-49-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 667458-78-8 ]
  • [ 645-49-8 ]
  • [ 103-30-0 ]
  • [ 349-58-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6404 - 6416