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[ CAS No. 1204-28-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
3d Animation Molecule Structure of 1204-28-0
Chemical Structure| 1204-28-0
Chemical Structure| 1204-28-0
Structure of 1204-28-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1204-28-0 ]

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Product Details of [ 1204-28-0 ]

CAS No. :1204-28-0 MDL No. :MFCD00005924
Formula : C9H3ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NJMOHBDCGXJLNJ-UHFFFAOYSA-N
M.W : 210.57 Pubchem ID :70998
Synonyms :

Calculated chemistry of [ 1204-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.37
TPSA : 60.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.62 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.432 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.193 mg/ml ; 0.000916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1204-28-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501 UN#:3261
Hazard Statements:H302-H312-H314-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1204-28-0 ]

* 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 [ 1204-28-0 ]
  • Downstream synthetic route of [ 1204-28-0 ]

[ 1204-28-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1204-28-0 ]
  • [ 118-45-6 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 15, p. 4142 - 4145
  • 2
  • [ 1204-28-0 ]
  • [ 85-44-9 ]
  • [ 118-45-6 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 4, p. 371 - 372
[2] Tetrahedron Letters, 1982, vol. 23, # 4, p. 371 - 372
  • 3
  • [ 1204-28-0 ]
  • [ 2420-87-3 ]
  • [ 116088-82-5 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 20, p. 5430 - 5432
  • 4
  • [ 4342-61-4 ]
  • [ 1204-28-0 ]
  • [ 2420-87-3 ]
  • [ 116088-82-5 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 20, p. 5430 - 5432
  • 5
  • [ 552-30-7 ]
  • [ 1204-28-0 ]
YieldReaction ConditionsOperation in experiment
86.9% With dmap; thionyl chloride In cyclohexane at 90℃; for 6 h; 50g of trimellitic anhydride, and45mL of cyclohexane was added dimethylaminopyridine 0.05g4- reaction flask washeated to 90 ° C, Was slowly added dropwise 37.2g of thionyl chloride (TMA /SOCl 2 molar ratio of 1: 1.2), the reaction was refluxed for 6h, until no gasevolution, The reaction solution obtained at the end the reaction, the reactionsolution was -0.085MPa recovered by distillation at 90 ° C the remainingcyclohexane and excess thionyl chloride, And then by vacuum distillation(degree of vacuum of 750 mm Hg) collected 180 ~ 190 ° C fraction obtained in47.6 g of trimellitic anhydride acid chloride, cooled After it is a whitecrystalline solid, mp 67.5~ 68.8 ° C, HPLC chromatography 99.5percent, yield 86.9percent.
150.6 g With thionyl chloride; tributylphosphine In ethyl acetate at 80℃; for 6 h; 200 g of trimellitic anhydride, 120 mL of ethyl acetate and 0.02 g of tri-n-butylphosphine were added to the reaction flask, and the temperature was raised to 80 ° C.156 g of thionyl chloride was slowly added dropwise, and the reaction was refluxed for 6 hours until no gas evolved, and the reaction was completed to obtain a reaction solution.The reaction solution was distilled at -0.085 MPa at 80 ° C to recover residual benzene and excess thionyl chloride, and then vacuum distilled through a thin film evaporator.The degree of vacuum was 660 mmHg and the temperature was 130 °C.Collect 180-190 ° C fractions,Obtained 150.6 g of trimellitic anhydride acid chloride,After cooling, it was a white solid crystal with a melting point of 68.1 ° C and an HPLC chromatographic content of 99.25percent.
Reference: [1] Patent: CN103626729, 2016, B, . Location in patent: Paragraph 0026; 0027
[2] Patent: CN106748963, 2017, A, . Location in patent: Paragraph 0048; 0049; 0050; 0051
[3] Patent: CN108341796, 2018, A, . Location in patent: Paragraph 0016; 0017; 0018; 0019; 0020; 0021
[4] Patent: US10093929, 2018, B2, . Location in patent: Page/Page column 2-3
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