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[ CAS No. 128-09-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 128-09-6
Chemical Structure| 128-09-6
Structure of 128-09-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128-09-6 ]

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Product Citations

Product Details of [ 128-09-6 ]

CAS No. :128-09-6 MDL No. :MFCD00005511
Formula : C4H4ClNO2 Boiling Point : -
Linear Structure Formula :C4NH4(O)2Cl InChI Key :JRNVZBWKYDBUCA-UHFFFAOYSA-N
M.W : 133.53 Pubchem ID :31398
Synonyms :

Calculated chemistry of [ 128-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.23
TPSA : 37.38 ?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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 40.6 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (Ali) : -0.09
Solubility : 109.0 mg/ml ; 0.818 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 27.6 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 128-09-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P260-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P390-P391-P403+P233-P405-P406-P501 UN#:3261
Hazard Statements:H290-H302-H314-H335-H410 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 128-09-6 ]

* 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 [ 128-09-6 ]

[ 128-09-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 6964-21-2 ]
  • [ 128-09-6 ]
  • [ 34967-61-8 ]
YieldReaction ConditionsOperation in experiment
72% In acetic acid; at 20℃; for 12h; A solution of 3-thiophene acetic acid (1.42 g, 10.0 mmol) in acetic acid (10 mL) was treated with N-chlorosuccinimide (3.1 g, 23 mmol, 2.3 equivalents), and the solution was stirred for 12 h at room temperature then concentrated in vacuo. The residue was diluted with water and stirred for 1 h whereupon the resulting solid was collected by filtration. The solid was dried in a vacuum oven at room temperature for 10 hours providing 1.51 g (72%) of (2,5-dichlorothien-3-yl)acetic acid as a brown solid, which was used as such in the next step. MS (ESI) m/z 209/211/213 ([M-H]-).
  • 2
  • [ 128-09-6 ]
  • [ 14172-91-9 ]
  • [ 873796-70-4 ]
  • 3
  • [ 128-09-6 ]
  • [ 365564-07-4 ]
  • 2-(2,6-dichloro-3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
  • 4
  • [ 128-09-6 ]
  • [ 214360-70-0 ]
  • [ 942070-18-0 ]
  • 5
  • [ 128-09-6 ]
  • [ 16112-21-3 ]
  • 2-(2,6-dichloro-4-methylphenyl)benzo[d]thiazole [ No CAS ]
  • 6
  • [ 128-09-6 ]
  • [ 100-39-0 ]
  • [ 2142-06-5 ]
  • 7
  • [ 128-09-6 ]
  • [ 68631-52-7 ]
  • C12H13ClO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 20℃; for 1h;Inert atmosphere; To a solution of diethyl 4-hydroxypyridine-2,6-dicarboxylate (200 g, 0.837 mol) in DCM (1400 ml) was shirred at room temperature, and added triethylamine (101 g, 1 mol) N-Chlorosuccinimide,-chloropyrrolidine-2,5-dione (65.13 g, 0.488 mol) batch-wise. And the mixture reaction was stirred at room temperature for lh, concentrated to dryness. The crude was added EA 500 L and extracted with 6N HC1 (500 ml*3), combined the organic layer, dried over sodium sulfate, filtered and concentrated to dryness. The crude was dissolved in acetonitrile 800 ml, and added POBr3 (219 g, 0.7664 mol) and the mixture was stirred at 75 C for lh, after concentrated to dryness. The crude was purified by column chromatography on silica gelPE:EA=20: 1 get a white solid (50.0 g in 32% yield). ?H NMR (DMSO-d6) oe 8.50 (s, 1H), 4.40-4.42 (m, 4H), 1.28-1.34 (m, 6H).
  • 8
  • [ 128-09-6 ]
  • [ 108-88-3 ]
  • [ 2142-06-5 ]
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