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[ CAS No. 4702-34-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4702-34-5
Chemical Structure| 4702-34-5
Chemical Structure| 4702-34-5
Structure of 4702-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4702-34-5 ]

CAS No. :4702-34-5 MDL No. :MFCD00799232
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XVTAQSGZOGYIEY-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :78429
Synonyms :

Calculated chemistry of [ 4702-34-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.57
TPSA : 26.3 Ų

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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.738 mg/ml ; 0.00498 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.55 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.216 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 4702-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4702-34-5 ]

* 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 [ 4702-34-5 ]
  • Downstream synthetic route of [ 4702-34-5 ]

[ 4702-34-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4702-34-5 ]
  • [ 6729-50-6 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 5, p. 373 - 380
[2] Synthetic Communications, 1982, vol. 12, # 5, p. 373 - 380
  • 2
  • [ 4702-34-5 ]
  • [ 143-33-9 ]
  • [ 27326-43-8 ]
  • [ 51908-28-2 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 5, p. 373 - 380
  • 3
  • [ 4702-34-5 ]
  • [ 25109-86-8 ]
Reference: [1] Patent: US2013/231338, 2013, A1,
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