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[ CAS No. 4712-55-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 4712-55-4
Chemical Structure| 4712-55-4
Structure of 4712-55-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4712-55-4 ]

CAS No. :4712-55-4 MDL No. :MFCD00044497
Formula : C12H11O3P Boiling Point : -
Linear Structure Formula :- InChI Key :CDXVUROVRIFQMV-UHFFFAOYSA-N
M.W : 234.19 Pubchem ID :6327546
Synonyms :

Calculated chemistry of [ 4712-55-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.14
TPSA : 59.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0692 mg/ml ; 0.000295 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0236 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.0089 mg/ml ; 0.000038 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 4712-55-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1760
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4712-55-4 ]

* 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 [ 4712-55-4 ]
  • Downstream synthetic route of [ 4712-55-4 ]

[ 4712-55-4 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 4712-55-4 ]
  • [ 2524-64-3 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 32, p. 5293 - 5295
[2] Organic Preparations and Procedures International, 2005, vol. 37, # 6, p. 569 - 574
[3] Journal of Chemical Research, 2005, # 12, p. 821 - 823
[4] Tetrahedron Letters, 2008, vol. 49, # 47, p. 6704 - 6706
[5] Chemistry Letters, 2006, vol. 35, # 3, p. 312 - 313
[6] Heteroatom Chemistry, 2004, vol. 15, # 6, p. 447 - 450
[7] Journal of Chemical Research, 2007, # 1, p. 29 - 33
[8] Synthetic Communications, 2007, vol. 37, # 19, p. 3403 - 3407
[9] Australian Journal of Chemistry, 2014, vol. 67, # 11, p. 1688 - 1692
  • 2
  • [ 2310-89-6 ]
  • [ 108-95-2 ]
  • [ 4712-55-4 ]
YieldReaction ConditionsOperation in experiment
61.4 %Spectr.
Stage #1: With phosphorus pentoxide In 1,4-dioxane at 50℃; for 3 h; Inert atmosphere
Stage #2: at 50℃; for 0.333333 h; Inert atmosphere
General procedure: In a three-necked round-bottom flask, equipped with a mechanical stirrer, a reflux condenser and a dosing funnel, under nitrogen atmosphere, is added the first P-O component (PIII-OH). This first P-O component (table 1 column 5) is selected from H3PO3, monoalkyl phosphites or a mixture thereof and may further comprise dialkyl phosphites. The first P-O component is then heated to the temperature as given in table 1, column 11 (T° Step a) before proceeding to step a). The second P-O component (table 1 column 6) is then added while the temperature is maintained appropriately. The mixture is then allowed to react during the period of time, as given in table 1 column 13 (Reaction time step a) before proceeding to step b). Alcohol R1-OH (table 1 column 3) is then added dropwise while the temperature is maintained at the temperature as given in table 1 column 12 (T° Step b). The mixture is then allowed to react during the period of time, as given in table 1 column 14 (Reaction time b) before cooling down to room temperature and performing 31P NMR analysis.
Reference: [1] Patent: EP2581378, 2013, A1, . Location in patent: Paragraph 0038; 0039; 0043
  • 3
  • [ 101-02-0 ]
  • [ 4712-55-4 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 3023,3024
[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1959, p. 171; engl. Ausg. S. 157
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1958, vol. 247, p. 482,484
[4] Patent: US2853508, 1957, ,
[5] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1992, vol. 334, # 4, p. 333 - 349
[6] Chem. Zentralbl., 1918, vol. 89, # I, p. 914
  • 4
  • [ 108-95-2 ]
  • [ 4712-55-4 ]
Reference: [1] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 9.1, p. 1585 - 1588[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1992, # 9, p. 2039 - 2043
[3] J. Gen. Chem. USSR (Engl. Transl.), 1972, vol. 42, p. 1929 - 1931[4] Zhurnal Obshchei Khimii, 1972, vol. 42, p. 1936 - 1939
[5] Phosphorus, Sulfur and Silicon and the Related Elements, 2008, vol. 183, # 8, p. 1892 - 1910
  • 5
  • [ 108-95-2 ]
  • [ 2310-89-6 ]
  • [ 4712-55-4 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 35, p. 7973 - 7978
[2] Zeitschrift fuer Chemie (Stuttgart, Germany), 1984, vol. 24, # 8, p. 290 - 291
[3] Zeitschrift fuer Chemie (Stuttgart, Germany), 1984, vol. 24, # 8, p. 290 - 291
  • 6
  • [ 17176-77-1 ]
  • [ 108-95-2 ]
  • [ 4712-55-4 ]
  • [ 3724-14-9 ]
Reference: [1] Patent: US2004/121316, 2004, A1,
  • 7
  • [ 54921-72-1 ]
  • [ 4712-55-4 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 29, p. 9931 - 9944
  • 8
  • [ 14862-35-2 ]
  • [ 4712-55-4 ]
Reference: [1] Chem. Zentralbl., 1918, vol. 89, # I, p. 914
  • 9
  • [ 5382-00-3 ]
  • [ 4712-55-4 ]
Reference: [1] Doklady Akademii Nauk SSSR, 1957, vol. 115, p. 512,515[2] Doklady Chemistry, 112-117 <1957> 753, 756,
[3] Trudy Kazansk. chim. technol. Inst., 1957, # 23, p. 187[4] Chem.Abstr., 1958, p. 8940
[5] Chem. Zentralbl., 1918, vol. 89, # I, p. 914
  • 10
  • [ 101-02-0 ]
  • [ 598-02-7 ]
  • [ 2510-86-3 ]
  • [ 4712-55-4 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 143 - 146
  • 11
  • [ 101-02-0 ]
  • [ 4712-55-4 ]
  • [ 108-95-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 63, # 3/4, p. 261 - 271
  • 12
  • [ 108-95-2 ]
  • [ 4712-55-4 ]
  • [ 54921-72-1 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1984, vol. 24, # 8, p. 290 - 291
  • 13
  • [ 101-02-0 ]
  • [ 2310-89-6 ]
  • [ 4712-55-4 ]
Reference: [1] Inorganic Chemistry, 2018, vol. 57, # 9, p. 4824 - 4827
  • 14
  • [ 180906-75-6 ]
  • [ 108-95-2 ]
  • [ 4712-55-4 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 29, p. 9931 - 9944
  • 15
  • [ 101-02-0 ]
  • [ 598-02-7 ]
  • [ 4712-55-4 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 143 - 146
  • 16
  • [ 7647-01-0 ]
  • [ 14862-35-2 ]
  • [ 4712-55-4 ]
Reference: [1] Chem. Zentralbl., 1918, vol. 89, # I, p. 914
  • 17
  • [ 4712-55-4 ]
  • [ 26386-88-9 ]
Reference: [1] Synthesis, 2004, # 18, p. 2995 - 2998
  • 18
  • [ 4712-55-4 ]
  • [ 105-36-2 ]
  • [ 16139-79-0 ]
Reference: [1] Synthesis, 2004, # 13, p. 2135 - 2152
[2] Chemical Communications, 2014, vol. 50, # 31, p. 4119 - 4122
[3] Angewandte Chemie - International Edition, 2014, vol. 53, # 16, p. 4181 - 4185[4] Angew. Chem., 2014, vol. 53, # 16, p. 4265 - 4269,5
[5] Journal of Organic Chemistry, 1999, vol. 64, # 22, p. 8406 - 8408
[6] Chemistry and Biodiversity, 2015, vol. 12, # 9, p. 1422 - 1434
  • 19
  • [ 623-73-4 ]
  • [ 4712-55-4 ]
  • [ 16139-79-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 22, p. 3612 - 3615
  • 20
  • [ 539-74-2 ]
  • [ 4712-55-4 ]
  • [ 16139-79-0 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 9, p. 2126 - 2129
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