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[ CAS No. 34036-07-2 ] {[proInfo.proName]}

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Chemical Structure| 34036-07-2
Chemical Structure| 34036-07-2
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Product Details of [ 34036-07-2 ]

CAS No. :34036-07-2 MDL No. :MFCD00010328
Formula : C7H4F2O Boiling Point : -
Linear Structure Formula :- InChI Key :JPHKMYXKNKLNDF-UHFFFAOYSA-N
M.W : 142.10 Pubchem ID :588088
Synonyms :

Calculated chemistry of [ 34036-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.75
TPSA : 17.07 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.74 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 1.96 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.188 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 34036-07-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P370+P378-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34036-07-2 ]

* 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 [ 34036-07-2 ]
  • Downstream synthetic route of [ 34036-07-2 ]

[ 34036-07-2 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 34036-07-2 ]
  • [ 124-41-4 ]
  • [ 351-54-2 ]
Reference: [1] Patent: EP2940031, 2015, A1, . Location in patent: Paragraph 0137
  • 2
  • [ 34036-07-2 ]
  • [ 2713-33-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034
  • 3
  • [ 85118-05-4 ]
  • [ 455-86-7 ]
  • [ 34036-07-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 6, p. 855 - 859
  • 4
  • [ 34036-07-2 ]
  • [ 455-86-7 ]
Reference: [1] Chemical Research in Toxicology, 1996, vol. 9, # 1, p. 268 - 276
[2] Biochemical Journal, 2010, vol. 425, # 3, p. 585 - 593
  • 5
  • [ 34036-07-2 ]
  • [ 23384-72-7 ]
Reference: [1] Patent: US6159990, 2000, A,
  • 6
  • [ 75-29-6 ]
  • [ 348-61-8 ]
  • [ 68-12-2 ]
  • [ 34036-07-2 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With iodine; magnesium In tetrahydrofuran at 20 - 40℃; for 5.66667 h; Inert atmosphere
Stage #2: at 0 - 10℃;
Stage #3: at 0 - 10℃; for 0.666667 h;
5L four-necked flask, mechanical stirring, nitrogen protection, followed by adding magnesium strips, 400g iodine granules in tetrahydrofuran, further, 41.7 g of 2-chloropropane was added at room temperature, 10min after the addition, temperature up to 40 deg. C, cooling, 30-40 ° C drop with a solution of 2-chloropropane, 4.5h dropwise additon is completed, insulation 1h, basically no magnesium. Cooling, a solution of 3,4-difluorobromobenzene (654 g of 3,4-difluorobromobenzene in 700 g of tetrahydrofuran) was dropwise added at 0 to 10 ° C, and the addition was completed in 50 minutes. Insulation reaction, can be done at room temperature. Reaction is completed, cooling, a solution of DMF (291.3 g of DMF in 300 g of tetrahydrofuran) was added dropwise at 0-10 ° C over 40 min. The temperature below 10 deg. C, dropping 700g of water, and then dropping concentrated hydrochloric acid to adjust pH to about 4, about 840g hydrochloric acid, phase separation, the lower aqueous phase with 500g toluene extraction twice, combine the organic layer, washed once with 500 g of saturated saline solution, and washed once with 500 g of water. 65 deg. C pump vacuum concentration to no solvent, was crude, vacuum distillation, the purity of more than 99.5percent, 86percent yield.
Reference: [1] Patent: CN105859536, 2016, A, . Location in patent: Paragraph 0016; 0017
  • 7
  • [ 2927-34-6 ]
  • [ 34036-07-2 ]
YieldReaction ConditionsOperation in experiment
30.7% at 65℃; 6.06 g of cobalt acetate and 6.06 g of sodium molybdate were dissolved in 200 ml3,4-difluorotoluene and 200 mlAcetic acid to form a mixed solution,At this time η (cobalt acetate):Η (3,4-difluorotoluene) = 0.015:1, 6.06 g of sodium bromide was dissolved in 15percentH202formH202- acetic acid solution,At this time η (sodium bromide):Η (3,4-difluorotoluene) = 0.015: 1,3,4-difluorotoluene-acetic acid solutionWith H22-acetic acid solution at 8.33 ml / min and 16.67 ml / min, respectivelyOf the flow rate through the constant flow into the continuous heat exchanger tube reactor,At this time η (H2 2): η (3,4-difluoromethyl = 2: 1,The reaction temperature was controlled Using Figure 2 microchannel reactor,Control the reaction temperature65 ° C, residence time 200s. Export material 0 ° C cooling,The reaction was quenched with difluoromethane.After GC analysis,The conversion of 3,4-difluorotoluene was 42.0percent and the yield of 3,4-difluorobenzaldehyde was 30.7percent.
Reference: [1] Patent: CN106748683, 2017, A, . Location in patent: Paragraph 0004; 0032-0034
[2] Patent: EP485172, 1992, A2,
[3] Patent: US6232312, 2001, B1,
  • 8
  • [ 7732-18-5 ]
  • [ 2927-34-6 ]
  • [ 34036-07-2 ]
Reference: [1] Patent: US5998477, 1999, A,
[2] Patent: US6028116, 2000, A,
[3] Patent: US5401774, 1995, A,
[4] Patent: US5776962, 1998, A,
[5] Patent: US5696159, 1997, A,
  • 9
  • [ 348-61-8 ]
  • [ 34036-07-2 ]
Reference: [1] Patent: US6462242, 2002, B1,
  • 10
  • [ 367-11-3 ]
  • [ 34036-07-2 ]
Reference: [1] Patent: US5401774, 1995, A,
[2] Patent: EP485172, 1992, A2,
  • 11
  • [ 367-11-3 ]
  • [ 34036-07-2 ]
Reference: [1] Patent: US5998477, 1999, A,
  • 12
  • [ 367-11-3 ]
  • [ 34036-07-2 ]
Reference: [1] Patent: US6232312, 2001, B1,
  • 13
  • [ 348-61-8 ]
  • [ 68-12-2 ]
  • [ 34036-07-2 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2010, vol. 528, p. 138 - 146
  • 14
  • [ 85118-05-4 ]
  • [ 455-86-7 ]
  • [ 34036-07-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 6, p. 855 - 859
  • 15
  • [ 348-61-8 ]
  • [ 109-94-4 ]
  • [ 34036-07-2 ]
  • [ 182192-98-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 78, # 2, p. 113 - 119
  • 16
  • [ 34036-07-2 ]
  • [ 452-11-9 ]
Reference: [1] Patent: EP2940031, 2015, A1,
  • 17
  • [ 34036-07-2 ]
  • [ 220362-31-2 ]
Reference: [1] Patent: WO2008/39882, 2008, A1,
  • 18
  • [ 141-82-2 ]
  • [ 34036-07-2 ]
  • [ 112897-97-9 ]
YieldReaction ConditionsOperation in experiment
92% for 4 h; Reflux General procedure: The suitable aldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the mixture was heated under reflux for 4 h. The solution was cooled to room temperature and poured in ice-cold aqueous HCl (100 mL,3 M). The white solid precipitate was filtered, washed with water (350 mL), aqueous NaHCO3 (20 mL, 5percent w/v), then again with water (250 mL) and dried in an oven (60 C). If required, the crude solid was recrystallysed from EtOH/H2O. 4.3.1. (E)-3-(3,4-Difluorophenyl)acrylic acid (2j). Yield: 1.70 g (92percent). 1H NMR (DMSO-d6, 400 MHz), d: 7.85e7.91 (m, 1H), 7.55e7.57 (m,1H), 7.56 (d, J16.0 Hz, 1H), 7.43e7.50 (m, 1H), 6.57 (d, J16.0 Hz,1H). 13C NMR (DMSO-d6, 101 MHz), d: 167.30, 150.35 (dd, 1JCF248 Hz, 2JCF13 Hz), 149.64 (dd, 1JCF244 Hz, 2JCF13 Hz),141.64, 132.03 (dd, 3JCF6 Hz, 4JCF4 Hz), 125.82 (dd, 3JCF7 Hz, 4JCF3 Hz), 120.68, 117.88 (d, 2JCF17 Hz), 116.65 (d, 2JCF18 Hz).
Reference: [1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
[2] Molecular Crystals and Liquid Crystals, 2010, vol. 528, p. 138 - 146
[3] Chemical Biology and Drug Design, 2013, vol. 81, # 2, p. 275 - 283
[4] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5726 - 5732
  • 19
  • [ 110-89-4 ]
  • [ 34036-07-2 ]
  • [ 112897-97-9 ]
Reference: [1] Patent: US2003/148888, 2003, A1,
[2] Patent: US2003/120105, 2003, A1,
  • 20
  • [ 34036-07-2 ]
  • [ 31105-90-5 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
  • 21
  • [ 34036-07-2 ]
  • [ 2181-42-2 ]
  • [ 111991-13-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 20, p. 2691 - 2696
  • 22
  • [ 34036-07-2 ]
  • [ 85118-05-4 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 33, p. 4972 - 4983
[2] Tetrahedron Letters, 2014, vol. 55, # 32, p. 4458 - 4462
[3] Patent: WO2014/114694, 2014, A1, . Location in patent: Page/Page column 24
[4] Patent: US2014/213599, 2014, A1, . Location in patent: Paragraph 0149; 0150; 0151
  • 23
  • [ 34036-07-2 ]
  • [ 161712-77-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 5, p. 602 - 606
[2] Patent: WO2015/88564, 2015, A1,
  • 24
  • [ 34036-07-2 ]
  • [ 1006376-61-9 ]
Reference: [1] Patent: WO2012/1531, 2012, A2,
[2] Patent: US2013/165696, 2013, A1,
  • 25
  • [ 34036-07-2 ]
  • [ 1143502-70-8 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 5488 - 5494
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