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[ CAS No. 1746-13-0 ] {[proInfo.proName]}

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Chemical Structure| 1746-13-0
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Product Details of [ 1746-13-0 ]

CAS No. :1746-13-0 MDL No. :MFCD00008644
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :POSICDHOUBKJKP-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :74458
Synonyms :

Calculated chemistry of [ 1746-13-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.07
TPSA : 9.23 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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.228 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.215 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.149 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 1746-13-0 ]

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 [ 1746-13-0 ]

* 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 [ 1746-13-0 ]
  • Downstream synthetic route of [ 1746-13-0 ]

[ 1746-13-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1746-13-0 ]
  • [ 1914-60-9 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260
  • 2
  • [ 1746-13-0 ]
  • [ 66158-96-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260
  • 3
  • [ 1746-13-0 ]
  • [ 90561-10-7 ]
  • [ 588-63-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5622 - 5626
  • 4
  • [ 1746-13-0 ]
  • [ 588-63-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1978, vol. 16, p. 430 - 431
  • 5
  • [ 67-56-1 ]
  • [ 1746-13-0 ]
  • [ 77-76-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1995, vol. 492, # 1, p. 31 - 34
  • 6
  • [ 1746-13-0 ]
  • [ 24019-66-7 ]
Reference: [1] Patent: EP2468730, 2012, A1,
[2] Patent: US2012/142921, 2012, A1,
[3] Patent: EP2468730, 2012, A1,
[4] Patent: US2012/142921, 2012, A1,
  • 7
  • [ 67-56-1 ]
  • [ 1746-13-0 ]
  • [ 2065-23-8 ]
  • [ 2120-70-9 ]
YieldReaction ConditionsOperation in experiment
80% With oxygen; ozone; sodium hydroxide In dichloromethane at -65℃; General procedure: (1) An ozone–oxygen mixture was bubbled through a solution of 10.00 mmol of ethers Ia or Ib in a mixture of 20 mL of 2.5 M NaOH in MeOH and 80 mL of CH2Cl2 at –65°C until blue color appeared. The reaction mixture was purged with argon, MTBE (70 mL) and water (30 mL) were added, stirred for 1 hat ambient temperature. The organic layer was separated, the aqueous layer was extracted with MTBE. The combined organic extracts were dried with Na2SO4. After evaporation, ether I produced 1.66 g of mixture of compounds II and III in 72 : 28 ratio (according to GLC and NMR data), column chromatography (Si2, PE, PE : MTBE = 5 : 1, 4 : 1) gave 1.07 g (60percent) of ester IIa and 0.47 g (32percent) of aldehyde III. After evaporation, ether Ib produced 1.61 g of a mixture of compound IIb and IIIb in 88 : 12 ratio (according to GLC and NMR), column chromatography (Si2, PE, PE : MTBE = 5 : 1, 4 : 1) resulted in 1.34 g (80percent) of ester IIb and 0.16 g (12percent) of aldehyde IIIb.
Reference: [1] Doklady Chemistry, 2015, vol. 462, # 1, p. 127 - 129[2] Dokl. Akad. Nauk, 2015, vol. 462, # 3, p. 307 - 309,3
  • 8
  • [ 67-56-1 ]
  • [ 1746-13-0 ]
  • [ 2065-23-8 ]
  • [ 67874-68-4 ]
YieldReaction ConditionsOperation in experiment
63%
Stage #1: at -78℃;
Stage #2: at -50 - 20℃; for 24 h;
General procedure: (2) An ozone–oxygen mixture was bubbled through a solution of 10.00 mmol of ethers Ia or Ib in50 mL of MeOH at –78°C until blue color appeared.The reaction mixture was purged with argon, 3.88 g(35.00 mmol) of NH2C(O)NHNH2 HCl. HCl was added at –50°C. The mixture was stirred at ambient temperature for 24 h. The reaction mixture was evaporated, the residue was dissolved in 100 mL of CHCl3, washed with 2 (to pH ≈ 7), and dried with Na2SO4. After evaporation, ether I produced 1.86 g of a mixture of compounds II and IV in 40 : 60 ratio(according to GLC and NMR), column chromatography (Si2, PE, PE : MTBE = 5 : 1, 4 : 1) afforded0.74 g (42percent) of ester IIa and 1.09 g (56percent) of acetal IV.After evaporation, ether Ib produced 1.64 g of a mixture of compounds IIb and IVb in 25 : 75 ratio (according to GLC and NMR data), column chromatography (Si2, PE, PE : MTBE = 5 : 1, 4 : 1) gave 0.40 g (24percent)of ester IIb and 1.15 g (63percent) of acetal IVb.
Reference: [1] Doklady Chemistry, 2015, vol. 462, # 1, p. 127 - 129[2] Dokl. Akad. Nauk, 2015, vol. 462, # 3, p. 307 - 309,3
  • 9
  • [ 1746-13-0 ]
  • [ 621-87-4 ]
  • [ 22409-86-5 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 3, p. 890 - 893
[2] Patent: US2014/316149, 2014, A1, . Location in patent: Paragraph 0178-0183
[3] Organic Letters, 2016, vol. 18, # 11, p. 2700 - 2703
  • 10
  • [ 1746-13-0 ]
  • [ 22409-86-5 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 3, p. 890 - 893
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