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[ CAS No. 2345-34-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2345-34-8
Chemical Structure| 2345-34-8
Chemical Structure| 2345-34-8
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Product Details of [ 2345-34-8 ]

CAS No. :2345-34-8 MDL No. :MFCD00002540
Formula : C9H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GDBUZIKSJGRBJP-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :16865
Synonyms :

Calculated chemistry of [ 2345-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.9
TPSA : 63.6 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.67 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.681 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.57 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 2345-34-8 ]

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 [ 2345-34-8 ]

* 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 [ 2345-34-8 ]
  • Downstream synthetic route of [ 2345-34-8 ]

[ 2345-34-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2345-34-8 ]
  • [ 16357-40-7 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: at 155 - 160℃; for 5 h;
Stage #2: With hydrogenchloride In water
4-Acetoxy-benzoic acid (0.350 g, 1.95 mmol) and anhydrous AlCl3 (0.800 g, 6.02 mmol) were mixed and heated at 155-160 °C (oil bath temperature) for 5 h (after 1 h a solid, brown foamy mass formed and stirring was no longer possible). After cooling (ice bath), the reaction mixture was treated with 6.5 mL of 2 N HCl. The acidified reaction mixture was extracted with ethyl acetate (3.x.10 mL). The combined organic layer was dried over anhydrous Na2SO4, filtered, and concentrated to afford a yellow solid (0.280 g, 80percent), which was used without any further purification.
Reference: [1] Tetrahedron, 2011, vol. 67, # 34, p. 6300 - 6307
[2] Journal of the Indian Chemical Society, 1949, vol. 26, p. 235,237
[3] Journal of the Indian Chemical Society, 1993, vol. 70, # 1, p. 65 - 66
[4] Journal of the Indian Chemical Society, 1984, vol. 61, p. 651
[5] Synlett, 2005, # 20, p. 3131 - 3135
[6] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 9, p. 4954 - 4962
[7] Oriental Journal of Chemistry, 2011, vol. 27, # 3, p. 1053 - 1062
[8] European Journal of Medicinal Chemistry, 2015, vol. 93, p. 64 - 73
  • 2
  • [ 2345-34-8 ]
  • [ 75-36-5 ]
  • [ 16357-40-7 ]
Reference: [1] Patent: US6191164, 2001, B1,
  • 3
  • [ 2345-34-8 ]
  • [ 57009-12-8 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 34, p. 6300 - 6307
  • 4
  • [ 2345-34-8 ]
  • [ 32136-81-5 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1715
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