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[ CAS No. 872-36-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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| 872-36-6
Chemical Structure| 872-36-6
Structure of 872-36-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 872-36-6 ]

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Product Citations

Product Details of [ 872-36-6 ]

CAS No. :872-36-6 MDL No. :MFCD00005380
Formula : C3H2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VAYTZRYEBVHVLE-UHFFFAOYSA-N
M.W : 86.05 Pubchem ID :13385
Synonyms :

Calculated chemistry of [ 872-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 17.24
TPSA : 43.35 ?2

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 5.7 mg/ml ; 0.0662 mol/l
Class : Very soluble
Log S (Ali) : -0.77
Solubility : 14.5 mg/ml ; 0.169 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 7.79 mg/ml ; 0.0906 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 872-36-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P280-P305+P351+P338-P312 UN#:2810
Hazard Statements:H302-H311-H315-H317-H318-H373-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 872-36-6 ]

* 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.

  • Downstream synthetic route of [ 872-36-6 ]

[ 872-36-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 872-36-6 ]
  • [ 694-87-1 ]
  • [ 127541-95-1 ]
  • 2
  • [ 872-36-6 ]
  • [ 170229-98-8 ]
  • [ 157672-20-3 ]
YieldReaction ConditionsOperation in experiment
36% With polyphosphoric acid; at 170℃; for 3h; A mixture of 4-Bromo-3-methyl-benzamide (1 g, 4.67 mmol) and vinylene carbonate (0.4 ml, 6.30 mmol) in PPA (15 ml) was heated to 170 C. for 3 h. Upon completion, the reaction was cooled, quenched with water, and extracted with EtOAc. The organic phase was washed with brine, dried over Na2SO4, and concentrated. The crude material was purified by column chromatography to give 2-(4-Bromo-3-methyl-phenyl)-oxazole (400 mg, 36%).
  • 3
  • [ 872-36-6 ]
  • [ 618-89-3 ]
  • [ 1313497-03-8 ]
YieldReaction ConditionsOperation in experiment
55% With palladium diacetate; caesium carbonate; triphenylphosphine; In N,N-dimethyl-formamide; at 120℃; for 1h;Inert atmosphere; General procedure: A stirred mixture of bromobenzene (471 mg, 3.0 mmol), vinylene carbonate (86 mg, 1.0 mmol), Pd(OAc)2 (22 mg, 10 mol %), PPh3 (52 mg, 20 mol %), and Cs2CO3 (715 mg, 2.2 mmol) in DMF (1.5 mL) was heated to 120 C for 30 min under nitrogen atmosphere. After aqueous extractive workup and column chromatographic purification process (hexanes/EtOAc, 20:1) benzil was obtained as a pale yellow solid, 170 mg (81% based on vinylene carbonate), along with biphenyl (65 mg, 28% based on bromobenzene) as a white solid.
  • 4
  • [ 872-36-6 ]
  • [ 621-38-5 ]
  • [ 244169-07-1 ]
  • 5
  • [ 872-36-6 ]
  • [ 1019-85-8 ]
  • C15H9ClN2 [ No CAS ]
  • 6
  • [ 872-36-6 ]
  • [ 83706-98-3 ]
  • 4-((Z)-4,4,4-trifluoro-2-butenoxy)-1,3-dioxolan-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With triethylamine; at 0 - 20℃; for 1.0h;Inert atmosphere; Vinylene carbonate (86 mg, 1 mmol) and triethylamine (10 mg, 0.1 mmol) were mixed. The system was purged with nitrogen, and <strong>[83706-98-3](Z)-4,4,4-trifluoro-2-buten-1-ol</strong> (126 mg, 1 mmol) was dropwise added at 0 C. The solution was returned to room temperature and stirred for one hour, whereby 190 mg (yield: 90%) of the target product represented by the following formula was obtained.
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