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[ CAS No. 39254-63-2 ] {[proInfo.proName]}

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Chemical Structure| 39254-63-2
Chemical Structure| 39254-63-2
Structure of 39254-63-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39254-63-2 ]

CAS No. :39254-63-2 MDL No. :MFCD01746339
Formula : C2H8ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 109.56 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 39254-63-2 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 27.79
TPSA : 61.9 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : -0.04
Log Po/w (SILICOS-IT) : -1.09
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.25
Solubility : 61.4 mg/ml ; 0.56 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 33.2 mg/ml ; 0.303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.08
Solubility : 133.0 mg/ml ; 1.21 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 39254-63-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 39254-63-2 ]

* 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 [ 39254-63-2 ]
  • Downstream synthetic route of [ 39254-63-2 ]

[ 39254-63-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 131543-46-9 ]
  • [ 39254-63-2 ]
  • [ 24108-33-6 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3414 - 3423
  • 2
  • [ 124-42-5 ]
  • [ 39254-63-2 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3414 - 3423
  • 3
  • [ 2208-07-3 ]
  • [ 39254-63-2 ]
Reference: [1] Monatshefte fuer Chemie, 1933, vol. 63, p. 292,293,297
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