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[ CAS No. 616-43-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 616-43-3
Chemical Structure| 616-43-3
Structure of 616-43-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 616-43-3 ]

CAS No. :616-43-3 MDL No. :MFCD00083419
Formula : C5H7N Boiling Point : -
Linear Structure Formula :- InChI Key :FEKWWZCCJDUWLY-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :12023
Synonyms :

Calculated chemistry of [ 616-43-3 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.76
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 1.86 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 8.05 mg/ml ; 0.0992 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.08 mg/ml ; 0.0133 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 616-43-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 616-43-3 ]

* 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 [ 616-43-3 ]
  • Downstream synthetic route of [ 616-43-3 ]

[ 616-43-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 616-43-3 ]
  • [ 63860-31-1 ]
  • [ 1059705-57-5 ]
  • [ 160938-18-1 ]
  • [ 19036-42-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 14-15, p. 2286 - 2300
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