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[ CAS No. 70347-04-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70347-04-5
Chemical Structure| 70347-04-5
Structure of 70347-04-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70347-04-5 ]

CAS No. :70347-04-5 MDL No. :MFCD06203809
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 180.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 70347-04-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.18
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.319 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.174 mg/ml ; 0.000964 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 70347-04-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70347-04-5 ]

* 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 [ 70347-04-5 ]
  • Downstream synthetic route of [ 70347-04-5 ]

[ 70347-04-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 70347-04-5 ]
  • [ 60736-71-2 ]
Reference: [1] Patent: US2018/155298, 2018, A1,
  • 2
  • [ 922-67-8 ]
  • [ 108298-28-8 ]
  • [ 3556-83-0 ]
  • [ 70347-04-5 ]
Reference: [1] Chemische Berichte, 1987, vol. 120, p. 1339 - 1346
  • 3
  • [ 70347-04-5 ]
  • [ 6880-04-2 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 818,821
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