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[ CAS No. 1777-82-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1777-82-8
Chemical Structure| 1777-82-8
Structure of 1777-82-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1777-82-8 ]

CAS No. :1777-82-8 MDL No. :MFCD00004606
Formula : C7H6Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :DBHODFSFBXJZNY-UHFFFAOYSA-N
M.W : 177.03 Pubchem ID :15684
Synonyms :

Calculated chemistry of [ 1777-82-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.59
TPSA : 20.23 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.215 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.433 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.062 mg/ml ; 0.00035 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 1777-82-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1777-82-8 ]

* 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 [ 1777-82-8 ]
  • Downstream synthetic route of [ 1777-82-8 ]

[ 1777-82-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1777-82-8 ]
  • [ 94-99-5 ]
YieldReaction ConditionsOperation in experiment
92% With phosphorus trichloride In dichloromethane; N,N-dimethyl-formamide at 60 - 80℃; To a 100 mL round bottom flask was added 2,4-dichlorobenzyl alcohol (17.7 g, 0.1 mol) and dichloromethane (30 mL) andDMF (1 mL), followed by the addition of phosphorus trichloride (4.68 g, 0.034 mol) and slowly warming to reflux (60-80 ° C) Should be 2 ~ 3h, TLC detection shows the disappearance of raw materials, distillation was 2,4-dichlorobenzene 17.99g, yield 92percent.
Reference: [1] Patent: CN106117028, 2016, A, . Location in patent: Paragraph 0053; 0054; 0055; 0056
  • 2
  • [ 1777-82-8 ]
  • [ 20443-99-6 ]
YieldReaction ConditionsOperation in experiment
99% With ethyl 2,2-dibromoacetoacetate; triphenylphosphine In dichloromethane at 20℃; for 0.25 h; General procedure: Ethyl α,α-dibromoacetoacetate 2a (0.41 mmol, 1.2 equiv), alcohols 1a-1s (0.34 mmol, 1.0 equiv) and Ph3P (0.68 mmol, 2.0 equiv) were added under ambient temperature to 3 mL of DCE in air. After stirred at room temperature for appropriate time (monitored by TLC), the reaction was quenched by addition of H2O (3 mL) and then extracted with ethyl acetate (3×3 mL). The combined organic layer was washed with brine, dried over Na2SO4, and concentrated. The crude product was purified by column chromatography on silica gel with petroleum ether or mixture of petroleum ether and ethyl acetate as eluent to afford the corresponding products 3a-3s.
98% With phosphorus tribromide In dichloromethane; N,N-dimethyl-formamide at 80℃; To a 100 mL round bottom flask was added 2,4-dichlorobenzyl alcohol (17.7 g, 0.1 mol)And dichloromethane (30 mL) and DMF (1 mL), followed by the addition of phosphorus tribromide (9.2 g, 0.034 mol), slowly warming to 80 ° C, stirring for 2 to 3 hours, Indicating that the raw material point disappeared, distillation was 2,4 - dichloro Bian bromine 23.52g, yield 98percent.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 1, p. 90 - 93
[2] Patent: CN106117028, 2016, A, . Location in patent: Paragraph 0057; 0058
[3] Organic Process Research and Development, 2002, vol. 6, # 2, p. 190 - 191
[4] Monatshefte fur Chemie, 2004, vol. 135, # 10, p. 1251 - 1255
[5] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1757 - 1763
[6] Journal of Medicinal Chemistry, 1996, vol. 39, # 18, p. 3569 - 3584
[7] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
  • 3
  • [ 1777-82-8 ]
  • [ 22916-47-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 23, p. 4288 - 4294
  • 4
  • [ 1777-82-8 ]
  • [ 19719-28-9 ]
Reference: [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
[2] Patent: CN106117028, 2016, A,
  • 5
  • [ 1777-82-8 ]
  • [ 6306-60-1 ]
Reference: [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350
[2] Patent: CN106117028, 2016, A,
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