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[ CAS No. 2960-66-9 ] {[proInfo.proName]}

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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+
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Chemical Structure| 2960-66-9
Chemical Structure| 2960-66-9
Structure of 2960-66-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2960-66-9 ]

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Product Details of [ 2960-66-9 ]

CAS No. :2960-66-9 MDL No. :MFCD00236170
Formula : C6H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SDGAEBKMHIPSAC-ONEGZZNKSA-N
M.W : 128.13 Pubchem ID :7019541
Synonyms :

Calculated chemistry of [ 2960-66-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.97
TPSA : 43.37 ?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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 41.5 mg/ml ; 0.324 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 28.1 mg/ml ; 0.219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.36
Solubility : 55.9 mg/ml ; 0.437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 2960-66-9 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338-P310 UN#:2922
Hazard Statements:H300-H314-H317 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2960-66-9 ]

* 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.

  • Downstream synthetic route of [ 2960-66-9 ]

[ 2960-66-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2960-66-9 ]
  • [ 1869-24-5 ]
  • ethyl (E)-4-[(2-trifluoromethylphenylsulfonyl)imino]-2-butenoate [ No CAS ]
  • 2
  • [ 2960-66-9 ]
  • [ 552-16-9 ]
  • [ 18362-30-6 ]
  • [ 1352639-26-9 ]
YieldReaction ConditionsOperation in experiment
49.5% With pyrrolidine; In dimethyl sulfoxide; at 25℃; for 78h; Step 1(E)-4-Oxo-but-2-enoic acid ethyl ester (4.60 mL, 38.32 mmol), 2-nitrobenzoic acid (1.08 g, 6.39 mmol), and pyrrolidine (0.53 mL, 6.39 mmol) were added simultaneously to a solution of commercially available <strong>[18362-30-6]2-chloro-6-hydroxy-benzaldehyde</strong> (5.0 g, 31.93 mmol) in dimethysulfoxide (30 mL) at 25°C and the solution was stirred for 78 hours at 25°C. The reaction was quenched by the addition of water. The reaction mixture was then partitioned between water and ethyl acetate. The combined organics were washed with a saturated brine solution, dried over anhydrous sodium sulfate, filtered, rinsed and concentrated in vacuo. The residue obtained was purified on a silica gel Flash column chromatography using ethyl acetate- hexanes (1 :1.2) as eluents, yielding 5-chloro-3-formyl-2H-chromene-2-carboxylic acid ethyl ester as a solid (2.08 g, 49.5percent).
  • 3
  • [ 2960-66-9 ]
  • [ 5932-27-4 ]
  • 4
  • [ 6281-32-9 ]
  • [ 2960-66-9 ]
  • C16H17NO4 [ No CAS ]
  • C16H17NO4 [ No CAS ]
  • C16H17NO4 [ No CAS ]
  • C16H17NO4 [ No CAS ]
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