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[ CAS No. 944561-44-8 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 944561-44-8
Chemical Structure| 944561-44-8
Structure of 944561-44-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944561-44-8 ]

CAS No. :944561-44-8 MDL No. :MFCD19160595
Formula : C7H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GVHLQHHQXWSDDM-UHFFFAOYSA-N
M.W : 143.18 Pubchem ID :55219291
Synonyms :

Calculated chemistry of [ 944561-44-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.8
TPSA : 44.48 Ų

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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : -0.9
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.24
Solubility : 246.0 mg/ml ; 1.72 mol/l
Class : Highly soluble
Log S (Ali) : 0.45
Solubility : 402.0 mg/ml ; 2.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.08
Solubility : 11.8 mg/ml ; 0.0824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 944561-44-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 944561-44-8 ]

* 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 [ 944561-44-8 ]
  • Downstream synthetic route of [ 944561-44-8 ]

[ 944561-44-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1245006-63-6 ]
  • [ 944561-44-8 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: at 20℃; for 1152 h;
Stage #2: With water In tetrahydrofuran at 20℃; for 48 h;
General procedure: Polymer-supported triphenylphosphine (1.15 eq.) was added to a solution of the azido alkyne S3 inanhydrous THF. The reaction mixture was then stirred at room temperature for 48 days. H2O (1 mL)was then added to the flask and the resulting mixture stirred at room temperature for a further 48hours. The reaction mixture was filtered through Celite and the insoluble solid collected washed withEtOAc (25 mL). The filtrate obtained was concentrated in vacuo to afford aminoalkyne 6.
Reference: [1] Molecules, 2013, vol. 18, # 9, p. 11639 - 11657
[2] Journal of the American Chemical Society, 2010, vol. 132, # 36, p. 12711 - 12716
[3] Drug Design, Development and Therapy, 2018, vol. 12, p. 987 - 995
[4] Journal of Porphyrins and Phthalocyanines, 2013, vol. 17, # 1-2, p. 104 - 117
  • 2
  • [ 869310-84-9 ]
  • [ 944561-44-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 31, p. 7812 - 7816
  • 3
  • [ 7218-43-1 ]
  • [ 944561-44-8 ]
Reference: [1] Molecules, 2013, vol. 18, # 9, p. 11639 - 11657
[2] Patent: WO2018/200981, 2018, A1,
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