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[ CAS No. 104-65-4 ] {[proInfo.proName]}

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Chemical Structure| 104-65-4
Chemical Structure| 104-65-4
Structure of 104-65-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-65-4 ]

CAS No. :104-65-4 MDL No. :MFCD00021048
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBHJXKYRYCUGPD-QPJJXVBHSA-N
M.W : 162.19 Pubchem ID :5354883
Synonyms :

Calculated chemistry of [ 104-65-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.82
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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.455 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.296 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.437 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 104-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104-65-4 ]

* 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 [ 104-65-4 ]
  • Downstream synthetic route of [ 104-65-4 ]

[ 104-65-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 107-31-3 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
YieldReaction ConditionsOperation in experiment
85% With potassium hexamethylsilazane; 1,3-bis(mesityl)imidazolium chloride In toluene at 45℃; for 16 h; Inert atmosphere; Molecular sieve; Sealed tube General procedure: To a flame-dried flask containing a stirrer bar and activated 5 Å molecular sieves was added IMes·HCl (A1·HCl, 6.8 mg, 0.02 mmol) and toluene (2 mL) under an inert atmosphere. To this stirred suspension 0.5 M KHMDS in toluene (0.04 mL) was added and the mixture stirred for 15 min. An appropriate alcohol (1 mmol) and methyl formate (600mg, 10 mmol) were then added as a solution in toluene (2 mL) and the flask sealed and heated to 45 °C for 16 h. The crude mixture was loaded directly on to a chromatography column (silica gel) to give the formates.
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 15, p. 3505 - 3510
  • 2
  • [ 104-54-1 ]
  • [ 109-94-4 ]
  • [ 104-65-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 39, p. 8333 - 8337
[2] New Journal of Chemistry, 2017, vol. 41, # 12, p. 5075 - 5081
[3] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 4, p. 1399 - 1402
[4] Bulletin of the Chemical Society of Japan, 1999, vol. 72, # 3, p. 455 - 458
  • 3
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] Journal of Chemistry, 2018, vol. 2018,
  • 4
  • [ 124-38-9 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 14, p. 1739 - 1743
  • 5
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] Journal of Chemistry, 2018, vol. 2018,
  • 6
  • [ 104-54-1 ]
  • [ 75-87-6 ]
  • [ 104-65-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 15, p. 2997 - 3001
  • 7
  • [ 2687-12-9 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
  • 8
  • [ 103-54-8 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
  • 9
  • [ 64-18-6 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2003, vol. 178, # 7, p. 1617 - 1621
[2] Chinese Journal of Catalysis, 2011, vol. 32, # 1, p. 60 - 64
  • 10
  • [ 109283-53-6 ]
  • [ 109-94-4 ]
  • [ 104-65-4 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 12, p. 2123 - 2128
  • 11
  • [ 104-54-1 ]
  • [ 2258-42-6 ]
  • [ 104-65-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5139 - 5142[2] Angew. Chem., 2018, vol. 130, # 18, p. 5233 - 5236,4
  • 12
  • [ 141-53-7 ]
  • [ 2687-12-9 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
[2] Chemistry Letters, 1986, p. 1463 - 1466
  • 13
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 14
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 15
  • [ 99441-44-8 ]
  • [ 109-94-4 ]
  • [ 104-65-4 ]
Reference: [1] Russian Journal of Organic Chemistry, 2005, vol. 41, # 3, p. 393 - 395
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