Home Cart 0 Sign in  

[ CAS No. 1067-74-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1067-74-9
Chemical Structure| 1067-74-9
Structure of 1067-74-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1067-74-9 ]

Related Doc. of [ 1067-74-9 ]

Alternatived Products of [ 1067-74-9 ]

Product Details of [ 1067-74-9 ]

CAS No. :1067-74-9 MDL No. :MFCD00009081
Formula : C7H15O5P Boiling Point : -
Linear Structure Formula :- InChI Key :CTSAXXHOGZNKJR-UHFFFAOYSA-N
M.W : 210.16 Pubchem ID :66113
Synonyms :

Calculated chemistry of [ 1067-74-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.88
TPSA : 71.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 36.3 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 13.6 mg/ml ; 0.0645 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 7.44 mg/ml ; 0.0354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.71

Safety of [ 1067-74-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H302-H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1067-74-9 ]

* 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 [ 1067-74-9 ]
  • Downstream synthetic route of [ 1067-74-9 ]

[ 1067-74-9 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1067-74-9 ]
  • [ 3095-95-2 ]
Reference: [1] Heteroatom Chemistry, 2003, vol. 14, # 1, p. 67 - 71
  • 2
  • [ 1067-74-9 ]
  • [ 3095-95-2 ]
  • [ 40882-15-3 ]
Reference: [1] Heteroatom Chemistry, 2003, vol. 14, # 1, p. 67 - 71
  • 3
  • [ 64-17-5 ]
  • [ 67605-34-9 ]
  • [ 1067-74-9 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: With iodine; tris-(o-tolyl)phosphine In chloroform at 20℃; for 0.25 h; Inert atmosphere
Stage #2: With 1H-imidazole In chloroform at 20 - 50℃; for 0.75 h; Inert atmosphere
Stage #3: at 60℃; for 5 h; Inert atmosphere
General procedure: TMSBr (90 L, 0.691 mmol) was added at r.t. to a solution of trimethyl phosphonoacetate (2; 50.3mg, 0.276 mmol) in anhydrous CH2Cl2 (0.55 mL). After stirring at r.t. for 5 h under argon,evaporation of the reaction mixture in vacuo gave methyl2-{bis[(trimethylsilyl)oxy]phosphoryl}acetate (4), which was used without further purification.Ph3P (181 mg, 0.691 mmol) and I2 (175 mg, 0.691 mmol) were added to a solution of 4 in anhydrous CHCl3 (1.8 mL) at r.t. under argon. After stirring at r.t. for 15 min under argon, imidazole(188 mg, 2.76 mmol) was added. The reaction mixture was stirred for 15 min at r.t. and then for 30min at 50 °C. Afterwards, 2,2,2-trifluoroethanol (79 l, 1.10 mmol) was added and the reactionmixture was stirred at 60 °C for 5 h. After filtration of the reaction mixture, the filtrate wasevaporated in vacuo to give a crude product 1, which was purified by column chromatography[Silica Gel PSQ 60B: n-hexane–EtOAc (2:1)] to afford 1 (82.3 mg, 94percent) as a colorless oil.
Reference: [1] Synlett, 2018, vol. 29, # 11, p. 1461 - 1464
  • 4
  • [ 96-34-4 ]
  • [ 122-52-1 ]
  • [ 1067-74-9 ]
YieldReaction ConditionsOperation in experiment
98% at 135℃; for 10 h; A mixture of methyl chloroacetate (4.8 g, 44 mmol) and triethylphosphite (7.3 g, 44 mmol) was heated at 135 °C for 10 h. The mixture was allowed to cool to room temperature to afford the desired product, methyl 2-(diethylphosphoryl)acetate, in 98percent yield (6.2 g) as a mixture of rotamers.
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 7, p. 2392 - 2396
  • 5
  • [ 96-32-2 ]
  • [ 122-52-1 ]
  • [ 1067-74-9 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 49, p. 10192 - 10213
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 10, p. 1989 - 1995
[3] European Journal of Medicinal Chemistry, 2004, vol. 39, # 4, p. 333 - 344
[4] Bulletin de la Societe chimique de France, 1969, vol. 9, p. 3252 - 3257
[5] Journal of Organic Chemistry, 1964, vol. 29, p. 3327 - 3333
[6] Organic and Biomolecular Chemistry, 2016, vol. 14, # 35, p. 8356 - 8366
  • 6
  • [ 67-56-1 ]
  • [ 867-13-0 ]
  • [ 1067-74-9 ]
Reference: [1] Synlett, 2007, # 3, p. 491 - 493
[2] Synlett, 2010, # 14, p. 2141 - 2145
  • 7
  • [ 27784-76-5 ]
  • [ 1067-74-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1971, vol. 41, p. 1470 - 1473[2] Zhurnal Obshchei Khimii, 1971, vol. 41, p. 1464 - 1469
  • 8
  • [ 34170-81-5 ]
  • [ 1067-74-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1971, vol. 41, p. 1470 - 1473[2] Zhurnal Obshchei Khimii, 1971, vol. 41, p. 1464 - 1469
  • 9
  • [ 683-08-9 ]
  • [ 1067-74-9 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 13, p. 4935 - 4938
  • 10
  • [ 67-56-1 ]
  • [ 3095-95-2 ]
  • [ 1067-74-9 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 13, p. 4935 - 4938
  • 11
  • [ 688-44-8 ]
  • [ 1067-74-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1967, vol. 37, p. 1258 - 1259[2] Zhurnal Obshchei Khimii, 1967, vol. 37, p. 1330 - 1332
  • 12
  • [ 2303-76-6 ]
  • [ 96-34-4 ]
  • [ 1067-74-9 ]
Reference: [1] Chemische Berichte, 1924, vol. 57, p. 1030[2] Chemische Berichte, 1926, vol. 59, p. 1120
  • 13
  • [ 67-56-1 ]
  • [ 67683-20-9 ]
  • [ 1067-74-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1971, vol. 41, p. 1470 - 1473[2] Zhurnal Obshchei Khimii, 1971, vol. 41, p. 1464 - 1469
Same Skeleton Products
Historical Records