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[ CAS No. 15430-52-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 15430-52-1
Chemical Structure| 15430-52-1
Structure of 15430-52-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15430-52-1 ]

CAS No. :15430-52-1 MDL No. :MFCD00012907
Formula : C3H6ClN Boiling Point : -
Linear Structure Formula :- InChI Key :IKXNIQJDNKPPCH-UHFFFAOYSA-N
M.W : 91.54 Pubchem ID :11205720
Synonyms :

Calculated chemistry of [ 15430-52-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 24.37
TPSA : 26.02 ?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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.64
Solubility : 20.9 mg/ml ; 0.229 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 30.2 mg/ml ; 0.33 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.18
Solubility : 140.0 mg/ml ; 1.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 15430-52-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15430-52-1 ]

* 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 [ 15430-52-1 ]

[ 15430-52-1 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 55750-49-7 ]
  • [ 15430-52-1 ]
  • [ 209395-32-4 ]
YieldReaction ConditionsOperation in experiment
1.24 g With sodium hydrogencarbonate; at 20℃;Cooling with ice; A solution of 1.08 grams of propargylamine hydrochloride in 50 ml of saturated sodium bicarbonate was cooled with an ice water bath, and 2.0 grams of <strong>[55750-49-7]N-carboethoxymaleimide</strong> were added portionwise over a few minutes. The reaction was stirred in the cold for 30 min., then while warming to room temperature over 25 min. The reaction was then extracted with 3*25 ml of dichloromethane, which was dried over sodium sulfate, filtered and concentrated. The residue was taken up in 10 ml of ethyl acetate and heated at 50 C. for two hours to complete the cyclization. The reaction was concentrated and the residue was which was subjected to flash column chromatography on silica gel with 30% ethyl acetate in hexane. A second chromatography as before gave 1.24 g of the product as a very light yellow oil. NMR (CDCl3): delta 6.77 (s, 2H, CHC=O), 4.30 (d, 2H, NCH2, J=2.4 Hz), 2.22 (t, 1H, CCH, J=2.5 Hz).
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