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[ CAS No. 345-35-7 ] {[proInfo.proName]}

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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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Chemical Structure| 345-35-7
Chemical Structure| 345-35-7
Structure of 345-35-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 345-35-7 ]

CAS No. :345-35-7 MDL No. :MFCD00000892
Formula : C7H6ClF Boiling Point : -
Linear Structure Formula :- InChI Key :MOBRMRJUKNQBMY-UHFFFAOYSA-N
M.W : 144.57 Pubchem ID :9580
Synonyms :

Calculated chemistry of [ 345-35-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.16
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.206 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.689 mg/ml ; 0.00477 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0306 mg/ml ; 0.000212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 345-35-7 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 345-35-7 ]

* 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 [ 345-35-7 ]
  • Downstream synthetic route of [ 345-35-7 ]

[ 345-35-7 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 201230-82-2 ]
  • [ 345-35-7 ]
  • [ 451-82-1 ]
YieldReaction ConditionsOperation in experiment
85%
Stage #1: With C28H22CoN4O6 In butan-1-ol at 60℃; for 2 h; Glovebox; High pressure; Green chemistry
Stage #2: With tetra-(n-butyl)ammonium iodide; sodium hydroxide In butan-1-ol at 60℃; for 22 h; Glovebox; High pressure; Green chemistry
General procedure: A 100 mL reactor equipped with Teflon-coated magnetic stir bars was charged with n-Butyl alcohol (20 mL) and the catalyst (0.5 mmol). The reactor was then taken out of the glove box and pressured with carbon monoxide (1 atm). The mixture was stirred 2 h at 60 °C, cooled to ambient temperature and slowly vented. After benzyl chloride (10 mmol), NaOH (15 mL, 15percent), and TBAI (0.25 mmol) were added, the reactor was sealed and the reaction mixtures were stirred for 22 h at 60 °C under carbon monoxide (1 atm). After the reaction, the water phase was detached and washing the organic phase three times with H2O (3×5 mL), the combined water layer was washed with Et2O, then the resulting solution was cooled to 0 °C and adjusted to pH=1–2 with HCl (6 mol/L). The product was filtered, dried in RT, and then recrystallized.
Reference: [1] Tetrahedron, 2013, vol. 69, # 35, p. 7264 - 7268
  • 2
  • [ 64-18-6 ]
  • [ 345-35-7 ]
  • [ 451-82-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 23, p. 6910 - 6914[2] Angew. Chem., 2018, vol. 130, # 23, p. 7026 - 7030,5
  • 3
  • [ 124-38-9 ]
  • [ 345-35-7 ]
  • [ 451-82-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 27, p. 4665 - 4668
  • 4
  • [ 345-35-7 ]
  • [ 451-82-1 ]
Reference: [1] Patent: WO2012/1486, 2012, A1,
  • 5
  • [ 345-35-7 ]
  • [ 95-52-3 ]
  • [ 776-35-2 ]
  • [ 349-38-2 ]
Reference: [1] Chemical Communications, 1997, # 13, p. 1163 - 1164
  • 6
  • [ 345-35-7 ]
  • [ 5500-21-0 ]
  • [ 150322-73-9 ]
  • [ 95-52-3 ]
  • [ 446-51-5 ]
Reference: [1] Patent: WO2009/68923, 2009, A2, . Location in patent: Page/Page column 14
  • 7
  • [ 4023-34-1 ]
  • [ 345-35-7 ]
  • [ 150322-73-9 ]
  • [ 95-52-3 ]
  • [ 446-51-5 ]
  • [ 1759-53-1 ]
Reference: [1] Patent: WO2009/68923, 2009, A2, . Location in patent: Page/Page column 13-14
  • 8
  • [ 773837-37-9 ]
  • [ 345-35-7 ]
  • [ 326-62-5 ]
Reference: [1] Patent: WO2012/1486, 2012, A1, . Location in patent: Page/Page column 15
  • 9
  • [ 143-33-9 ]
  • [ 345-35-7 ]
  • [ 326-62-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1960, vol. 69, p. 312 - 322
[2] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 815 - 820
  • 10
  • [ 345-35-7 ]
  • [ 1643-26-1 ]
Reference: [1] Journal of Physical Organic Chemistry, 1999, vol. 12, # 10, p. 751 - 757
  • 11
  • [ 345-35-7 ]
  • [ 19883-78-4 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1806
  • 12
  • [ 345-35-7 ]
  • [ 56-40-6 ]
  • [ 19883-78-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1990, vol. 39, # 7.2, p. 1479 - 1485[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1990, # 7, p. 1630 - 1636
  • 13
  • [ 345-35-7 ]
  • [ 97731-02-7 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1806
  • 14
  • [ 345-35-7 ]
  • [ 74-89-5 ]
  • [ 399-30-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 13, p. 4693 - 4707
  • 15
  • [ 345-35-7 ]
  • [ 51859-98-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 44, p. 10942 - 10951
  • 16
  • [ 345-35-7 ]
  • [ 106795-66-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 349 - 360
  • 17
  • [ 345-35-7 ]
  • [ 73183-34-3 ]
  • [ 517920-60-4 ]
YieldReaction ConditionsOperation in experiment
82% With iron(III)-acetylacetonate; magnesium In tetrahydrofuran at 0℃; for 3 h; Inert atmosphere Example 7: In the condition of adding magnesium turnings in situ,The boron esterification of ortho-fluorobenzyl chloride and bis-boronic acid pinacol ester catalyzed by Fe(acac)3 was followed by the addition of the catalyst (3.5 mg, 0.010 mmol, 2 molpercent) under argon atmosphere.Bis(pinacolato)boronic acid ester (127.0 mg, 0.5 mmol),Magnesium turnings (16.8 mg, 0.7 mmol), tetrahydrofuran (1 mL),After addition of o-fluorobenzyl chloride (160 μl, 1.35 mmol) at 0°C,The reaction was carried out for 3 hours, and the reaction was terminated with the addition of water. The reaction product was extracted with ethyl acetate and the yield was 82percent as calculated by gas chromatography.
Reference: [1] Patent: CN107903281, 2018, A, . Location in patent: Paragraph 0030
[2] Tetrahedron Letters, 2003, vol. 44, # 2, p. 233 - 235
  • 18
  • [ 345-35-7 ]
  • [ 204205-33-4 ]
Reference: [1] Patent: WO2012/1486, 2012, A1,
[2] Patent: WO2012/1486, 2012, A1,
[3] Patent: WO2014/114964, 2014, A2,
[4] Patent: WO2014/114964, 2014, A2,
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