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[ CAS No. 223778-54-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 223778-54-9
Chemical Structure| 223778-54-9
Chemical Structure| 223778-54-9
Structure of 223778-54-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223778-54-9 ]

CAS No. :223778-54-9 MDL No. :MFCD09999135
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KAVGGMKKDUTMJP-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :14687917
Synonyms :

Calculated chemistry of [ 223778-54-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.33
TPSA : 26.3 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.663 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.21 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.141 mg/ml ; 0.000824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 223778-54-9 ]

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 [ 223778-54-9 ]

* 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 [ 223778-54-9 ]
  • Downstream synthetic route of [ 223778-54-9 ]

[ 223778-54-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 223778-54-9 ]
  • [ 3260-93-3 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 2850
  • 2
  • [ 869088-29-9 ]
  • [ 223778-54-9 ]
YieldReaction ConditionsOperation in experiment
92% With manganese(IV) oxide In dichloromethane at 20 - 45℃; for 20.5 h; Manganese dioxide (16 g, 184 mmol) was added to a solution of the product of preparation 58 (5.68 g, 33 mmol) in dichloromethane (300 mL) and the mixture was heated for 45° C. for 2.5 hours and at room temperature for 18 hours. The mixture was then filtered through Arbocel.(R)., washing through with dichloromethane, and the filtrate was concentrated in vacuo to afford the title compound as a yellow oil in 92percent yield, 5.2 g. 1H NMR (CDCl3, 400 MHz) δ: 4.02(s, 3H), 7.19(m, 1H), 7.63(d, 1H), 7.79(d, 1H), 10.40(s, 1H).
Reference: [1] Patent: US2005/250775, 2005, A1, . Location in patent: Page/Page column 32
  • 3
  • [ 1927-94-2 ]
  • [ 74-88-4 ]
  • [ 223778-54-9 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 14, p. 2566 - 2576
[2] Journal of the Chemical Society, 1923, vol. 123, p. 2850
[3] European Journal of Organic Chemistry, 2016, vol. 2016, # 22, p. 3679 - 3683
  • 4
  • [ 1927-94-2 ]
  • [ 75-05-8 ]
  • [ 223778-54-9 ]
Reference: [1] Synlett, 2017, vol. 28, # 4, p. 475 - 480
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