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[ CAS No. 72235-52-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 72235-52-0
Chemical Structure| 72235-52-0
Chemical Structure| 72235-52-0
Structure of 72235-52-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72235-52-0 ]

CAS No. :72235-52-0 MDL No. :MFCD00010142
Formula : C7H7F2N Boiling Point : -
Linear Structure Formula :- InChI Key :QDZZDVQGBKTLHV-UHFFFAOYSA-N
M.W : 143.13 Pubchem ID :2733244
Synonyms :

Calculated chemistry of [ 72235-52-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.03
TPSA : 26.02 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.71 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 11.0 mg/ml ; 0.0768 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.151 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 72235-52-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72235-52-0 ]

* 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 [ 72235-52-0 ]
  • Downstream synthetic route of [ 72235-52-0 ]

[ 72235-52-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 372-18-9 ]
  • [ 72235-52-0 ]
Reference: [1] Patent: CN105017026, 2017, B,
[2] Patent: CN105017026, 2017, B,
  • 2
  • [ 3939-09-1 ]
  • [ 72235-52-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 14, p. 4437 - 4440
  • 3
  • [ 452-07-3 ]
  • [ 72235-52-0 ]
Reference: [1] Patent: CN105017026, 2017, B,
  • 4
  • [ 201230-82-2 ]
  • [ 1229006-20-5 ]
  • [ 72235-52-0 ]
  • [ 1229006-21-6 ]
YieldReaction ConditionsOperation in experiment
61% With potassium phosphate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In toluene at 100℃; for 22 h; A pressure vessel was charged with methyl 1-[2,2-bis(methyloxy)ethyl]-5-bromo-4-oxo-3- [(phenylmethyl)oxy]-1,4-dihydro-2-pyridinecarboxylate 24 (6.4g, 15 mmol), 2,4- difluorobenzylamine (3.2g, 22.5 mmol), K3PO4 (9.45g, 45mmol), Pd(OCOCF3)2 (398mg, 1.2 mmol), Xantophos (694mg, 1.2 mmol) and toluene (200 mL). The mixture was purged by CO (4X) before being heated to 100 0C for 22 hours under CO atmosphere (60psi). After cooled down to the room temperature, the solids were filtered off through celite and washed with EtOAc. The filtrate was concentrated and the residual was purified by column chromatography ( silical gel, EtOAc/hexane 0~80percent) to afford methyl 1-[2,2- bis(methyloxy)ethyl]-5-([(2,4-difluorophenyl)methyl]amino}carbonyl)-4-oxo-3- [(phenylmethyl)oxy]-1 ,4-dihydro-2-pyridinecarboxylate 25 as a light brown oil (4.7g, 61percent). 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 10.4 (m, 1 H), 8.4 (s, 1 H), 7.4 (m, 6 H), 6.8 (d, J=9.3 Hz, 2 H), 5.3 (s, 2 H), 4.6 (d, J=5.7 Hz, 2 H), 4.5 (s, 1 H), 4.0 (d, J=4.8 Hz, 2 H), 3.8 (S, 3 H), 3.4 (s, 6 H). LC-MS (M+H+): calcd 517, obsd 517.
61% With potassium phosphate; palladium(II) trifluoroacetate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In toluene at 100℃; for 22 h; The pressure vessel, 1- [2,2-bis (methyloxy) ethyl] -5-bromo-4-oxo-3 - [(phenylmethyl) oxy] -1,4-dihydro-2-pyridinecarboxylic acid methyl ester 24 (6.4g, 15 mmol), 2,4- difluorobenzylamine (3.2g, 22.5 mmol), K3PO4 (9.45g, 45mmol), Pd (OCOCF3) 2 (398mg, 1.2 mmol), Xantphos (694mg, 1.2 mmol ) and was charged with toluene (200 mL). The mixture was purged with CO (4 times), for 22 hours at 100 , was under CO atmosphere (60psi) reaction. After cooling to room temperature, the solid was filtered through Celite, and washed with EtOAc. The filtrate was concentrated and the residue was purified by column chromatography (silica gel, EtOAc / hexanes 0-80percent) to give 1- [2,2-bis (methyloxy) ethyl] -5 - ([(2,4 difluorophenyl) methyl] amino} carbonyl) -4-oxo-3 - [(phenylmethyl) oxy] -1,4-dihydro-2-pyridinecarboxylic acid methyl esterTo give a 25 as an oil of pale brown (4.7g, 61percent)..
Reference: [1] Patent: WO2010/68262, 2010, A1, . Location in patent: Page/Page column 37-38
[2] Patent: JP5848595, 2016, B2, . Location in patent: Paragraph 0055
  • 5
  • [ 1357289-08-7 ]
  • [ 72235-52-0 ]
  • [ 1229006-21-6 ]
YieldReaction ConditionsOperation in experiment
97% With acetic acid In toluene at 90℃; for 7 h; 2,4-difluorobenzylamine (209 mg, 1.4 mmol) and acetic acid (88 mg, 1.4 mmol) were added to a toluene (5.4 mL) suspension of compound 12B (539 mg, 1.3 mmol) at room temperature, and the mixture was then heated to 90°C and stirred for 7 hours. After the completion of reaction, the solvent was distilled off under reduced pressure, and the obtained residue was purified by silica gel chromatography (n-hexane:ethyl acetate = 3 : 7 (v/v)) to obtain 666 mg (yield: 97percent) of compound 13C as a pale yellow oil. 1H-NMR (CDCl3) δ: 3.37 (6H, s), 3.79 (3H, s), 4.01 (2H, d, J = 5.0 Hz), 4.47 (1H, t, J = 5.0 Hz), 4.65 (2H, d, J = 6.0 Hz), 5.26 (2H, s), 6.78-6.86 (2H, m), 7.30-7.42 (6H, m), 8.42 (1H, s), 10.41 (1H, t, J = 6.0 Hz).
Reference: [1] Patent: EP2602260, 2013, A1, . Location in patent: Paragraph 0184
[2] Organic Process Research and Development, 2016, vol. 20, # 8, p. 1461 - 1468
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  • [ 1229006-20-5 ]
  • [ 72235-52-0 ]
  • [ 1229006-21-6 ]
Reference: [1] Patent: US9242986, 2016, B2,
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