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[ CAS No. 78-40-0 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 78-40-0
Chemical Structure| 78-40-0
Chemical Structure| 78-40-0
Structure of 78-40-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78-40-0 ]

CAS No. :78-40-0 MDL No. :MFCD00009077
Formula : C6H15O4P Boiling Point : -
Linear Structure Formula :- InChI Key :DQWPFSLDHJDLRL-UHFFFAOYSA-N
M.W : 182.15 Pubchem ID :6535
Synonyms :

Calculated chemistry of [ 78-40-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.87
TPSA : 54.57 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.08
Solubility : 15.2 mg/ml ; 0.0837 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.41 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 5.83 mg/ml ; 0.032 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.84

Safety of [ 78-40-0 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P301+P330+P331-P312-P302+P352-P337+P313-P201-P280 UN#:N/A
Hazard Statements:H302-H315-H319-H340-H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 78-40-0 ]

* 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 [ 78-40-0 ]
  • Downstream synthetic route of [ 78-40-0 ]

[ 78-40-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 866-23-9 ]
  • [ 3167-63-3 ]
  • [ 78-40-0 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 33, p. 3799 - 3800
  • 2
  • [ 78-40-0 ]
  • [ 2417-93-8 ]
  • [ 18812-51-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1993, vol. 130, p. 630 - 635
  • 3
  • [ 106-94-5 ]
  • [ 122-52-1 ]
  • [ 78-40-0 ]
  • [ 78-38-6 ]
  • [ 18812-51-6 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 15, p. 2014 - 2017
  • 4
  • [ 401-55-8 ]
  • [ 78-40-0 ]
  • [ 2356-16-3 ]
YieldReaction ConditionsOperation in experiment
92% at 130℃; for 24 h; A mixture of ethyl 2-bromo-2-fluoroacetate (2.5 g, 13.5 mmol) and triethyl phosphate (5.8 mL, 32.8 mmol) was heated at 130°C for 24 hr. The excess of triethyl phosphate was removed by distillation under reduced pressure to afford ethyl 2-(diethoxyphosphoryl)-2-fluoroacetate (473-1) (3.0 g, 92percent yield) as a colorless oil.
Reference: [1] Patent: WO2016/4272, 2016, A1, . Location in patent: Paragraph 00644
  • 5
  • [ 78-40-0 ]
  • [ 589-15-1 ]
  • [ 38186-51-5 ]
Reference: [1] Advanced Materials, 2013, vol. 25, # 20, p. 2837 - 2843
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2016, vol. 54, # 17, p. 2722 - 2730
[3] Patent: CN105712917, 2016, A, . Location in patent: Paragraph 0021
  • 6
  • [ 78-40-0 ]
  • [ 776-74-9 ]
  • [ 27329-60-8 ]
Reference: [1] Patent: JP2005/82586, 2005, A, . Location in patent: Page/Page column 25
  • 7
  • [ 78-40-0 ]
  • [ 874-98-6 ]
  • [ 60815-18-1 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 3, p. 287 - 289
  • 8
  • [ 146-78-1 ]
  • [ 78-40-0 ]
  • [ 75607-67-9 ]
YieldReaction ConditionsOperation in experiment
96.5% at -5 - -1℃; for 15 h; Fludarabine (10g), triethyl phosphate (90mL), phosphorus oxychloride (6mL) were placed under stirring -5~-10°C low temperature circulating pump, while maintaining the internal temperature -5 ~ -1 ° C; stirring reaction at -5 ~ -1 ° C for 15 hours; when the amount of fludarabine in the HPLC detection area, less than 2percent is considered The reaction was completed, then pure water (50 mL) was added to the obtained mixture under stirring, and washed with dichloromethane. The obtained aqueous phase was adjusted to pH=3 with 50percent NaOH solution, concentrated under reduced pressure at 35-40 ° C, and recrystallized. Filtration, the filter cake was washed with a small amount of ethanol and water to obtain a white solid. The white solid was dried under vacuum at 45-50 ° C for 10-12 hours to obtain a crude product of fludarabine phosphate having a purity of 99.2percent and a yield of 73.3percent.The crude fludarabine phosphate obtained by the above preparation method is added to 100 mL of pure water at room temperature, stirred uniformly, and 50percent NaOH solution is slowly added dropwise until completely dissolved, and the filtrate is added dropwise to a dilute hydrochloric acid solution at room temperature with a white solid. Precipitate,After suction filtration, the filter cake was washed with a small amount of ethanol and water to obtain a white solid. The white solid was vacuum-dried at 45-50 ° C for 10-12 hours to obtain fludarabine phosphate. The purity was 99.9percent, and the yield was 96.5. percent.
81.02%
Stage #1: at -6℃; for 0.333333 h;
Stage #2: for 12 h;
To a 500 mL flask was added 20 g of fludarabine followed by 200 mL of triethyl phosphate, and the flask was placed at a low temperature of -6 ° CReaction bath, 20min after slowly dropping phosphorus oxychloride 20mL (side drop while stirring), the reaction 12 hours (TCL tracking). Reaction reachedTo the request after the flask quickly add 80mL water and 200mL dichloroethane, standing for 30 minutes after the extraction of water and organic phase, the waterAdjust the pH value to 2-3. Recrystallization white floc with a Buchner funnel filter, vacuum dry weighing a white powder20.71 g, yield 81.02percent, HPLC mass fraction 99.95percent,
Reference: [1] Patent: CN104592337, 2018, B, . Location in patent: Paragraph 0033; 0034; 0035; 0036; 0037; 0039; 0040; 0042
[2] Patent: CN105859812, 2016, A, . Location in patent: Paragraph 0009
  • 9
  • [ 146-78-1 ]
  • [ 78-40-0 ]
  • [ 7440-44-0 ]
  • [ 75607-67-9 ]
Reference: [1] Patent: US4357324, 1982, A,
  • 10
  • [ 78-40-0 ]
  • [ 34373-96-1 ]
  • [ 60974-92-7 ]
YieldReaction ConditionsOperation in experiment
68% at 180℃; for 8 h; The 9,10-Bis(bromomethyl)anthracene (1.2 g, 3.3 mmol) was mixed with triethyl phosphate (10 mL). Resulting mixture was refluxed at 180°C for 8 h in order to obtain the pure product. The solvent was then removed at vacuum and the residue product was purified by a column chromatography on silica gel using ethyl acetate/CH2Cl2 as the eluent. Yield: 1.05 g (68percent). 1H NMR (300 MHz, CDCl3): δ 8.38 (m, 4H), δ 7.6 (m, 4H), 4.25 (d, 4H), 3.8 (m, 8H), 1.06 ppm (t, 12H).
Reference: [1] Carbohydrate Polymers, 2016, vol. 152, p. 189 - 195
  • 11
  • [ 78-40-0 ]
  • [ 10387-13-0 ]
  • [ 60974-92-7 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 54, p. 6042 - 6044
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