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[ CAS No. 121579-86-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 121579-86-0
Chemical Structure| 121579-86-0
Structure of 121579-86-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 121579-86-0 ]

CAS No. :121579-86-0 MDL No. :MFCD15142807
Formula : C12H15ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UDAULNDFFKITRZ-UHFFFAOYSA-N
M.W : 226.70 Pubchem ID :18959012
Synonyms :

Calculated chemistry of [ 121579-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.94
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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0826 mg/ml ; 0.000364 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0493 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0107 mg/ml ; 0.0000473 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 121579-86-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 121579-86-0 ]

* 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 [ 121579-86-0 ]
  • Downstream synthetic route of [ 121579-86-0 ]

[ 121579-86-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1642-81-5 ]
  • [ 865-47-4 ]
  • [ 121579-86-0 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 24.5 h;
Stage #2: at -5 - 10℃;
Stage #3: With sodium hydrogencarbonate In tetrahydrofuran; tert-butyl methyl ether; water
Oxalyl chloride (101 mL) was added dropwise over a 30 min period to a slurry of 4-chloromethyl benzoic acid (181.8 g) in dichloromethane (1.2L) containing 5 mL of DMF. After the addition was complete the reaction mixture was stirred at room temperature for 24h, concentrated under reduced pressure and then co-evaporated with toluene. To the residue was added 908 mL of MTBE and the mixture was cooled to -5 0C. A solution of potassium tert-butoxide in THF (1.0 M, 1172 mL) was added dropwise ensuring that the internal temperature remained below 10 0C. After the addition was complete, the reaction mixture was stirred for an additional 1 hour then treated with 500 mL of saturated sodium bicarbonate solution. After stirring 5 minutes, then settling, the organic phase was separated, washed with saturated sodium chloride solution and dried over magnesium sulfate. Concentration yielded 241.7g (86percent yield) as a dark oil. HNMR: CDCl3, 1.59 ppm (s, 9H), 4.61 (s, 2H), 7.45 (d, 2H). 7.99 (d, 2H)
86%
Stage #1: With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 24.5 h;
Stage #2: at -5 - 10℃; for 1 h;
Step 1: 4-Chloromethyl benzoic aci Oxalyl chloride (101 mL) was added dropwise over a 30 min period to a slurry of 4- chloromethyl benzoic acid (181.8 g) in dichloromethane (1.2L) containing 5 mL of DMF. After the addition was complete the reaction mixture was stirred at room temperature for 24h, concentrated under reduced pressure and then co-evaporated with toluene. To the residue was added 908 mL of MTBE and the mixture was cooled to -5 °C. A solution of potassium tert- butoxide in THF (1.0 M, 1172 mL) was added dropwise ensuring that the internal temperature remained below 10 °C. After the addition was complete, the reaction mixture was stirred for an additional 1 hour then treated with 500 mL of saturated sodium bicarbonate solution. After stirring 5 minutes, then settling, the organic phase was separated, washed with saturated sodium chloride solution and dried over magnesium sulfate. Concentration yielded 241.7g (86percent yield) as a dark oil. HNMR: CDC13, 1.59 ppm (s, 9H), 4.61 (s, 2H), 7.45 (d, 2H), 7,99 (d, 2H)
Reference: [1] Patent: WO2010/19830, 2010, A1, . Location in patent: Page/Page column 73-74
[2] Patent: WO2015/191900, 2015, A1, . Location in patent: Page/Page column 119
  • 2
  • [ 98946-18-0 ]
  • [ 1642-81-5 ]
  • [ 121579-86-0 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8609 - 8613
  • 3
  • [ 13756-42-8 ]
  • [ 121579-86-0 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 6, p. 1430 - 1433
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