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[ CAS No. 104-52-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-52-9
Chemical Structure| 104-52-9
Chemical Structure| 104-52-9
Structure of 104-52-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-52-9 ]

CAS No. :104-52-9 MDL No. :MFCD00001001
Formula : C9H11Cl Boiling Point : -
Linear Structure Formula :- InChI Key :XZBXAYCCBFTQHH-UHFFFAOYSA-N
M.W : 154.64 Pubchem ID :7706
Synonyms :
Chemical Name :3-Phenylpropyl Chloride

Calculated chemistry of [ 104-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.82
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.0809 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.09 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.00949 mg/ml ; 0.0000614 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.04

Safety of [ 104-52-9 ]

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

Application In Synthesis of [ 104-52-9 ]

* 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 [ 104-52-9 ]
  • Downstream synthetic route of [ 104-52-9 ]

[ 104-52-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 32315-10-9 ]
  • [ 122-97-4 ]
  • [ 121-44-8 ]
  • [ 92322-64-0 ]
  • [ 65935-40-2 ]
  • [ 88-10-8 ]
  • [ 104-52-9 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 14, p. 3676 - 3679
  • 2
  • [ 104-52-9 ]
  • [ 936-59-4 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 9, p. 2414 - 2417
  • 3
  • [ 104-52-9 ]
  • [ 18776-12-0 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 36, p. 4654 - 4657
  • 4
  • [ 104-52-9 ]
  • [ 131683-27-7 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 11, p. 2275 - 2283
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