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[ CAS No. 133170-58-8 ] {[proInfo.proName]}

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Chemical Structure| 133170-58-8
Chemical Structure| 133170-58-8
Structure of 133170-58-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 133170-58-8 ]

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Product Details of [ 133170-58-8 ]

CAS No. :133170-58-8 MDL No. :MFCD00270619
Formula : C5H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XFCNYSGKNAWXFL-PGMHMLKASA-N
M.W : 152.62 Pubchem ID :53486046
Synonyms :

Calculated chemistry of [ 133170-58-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.73
TPSA : 69.11 ?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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : -0.78
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 18.9 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 5.83 mg/ml ; 0.0382 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.07
Solubility : 180.0 mg/ml ; 1.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 133170-58-8 ]

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 [ 133170-58-8 ]

* 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 [ 133170-58-8 ]

[ 133170-58-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4540-60-7 ]
  • [ 133170-58-8 ]
Reference： [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
  • 2
  • [ 105452-73-1 ]
  • [ 133170-58-8 ]
Reference： [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
  • 3
  • [ 155486-42-3 ]
  • [ 133170-58-8 ]
Reference： [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
  • 4
  • [ 155385-84-5 ]
  • [ 133170-58-8 ]
Reference： [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
  • 5
  • [ 930779-35-4 ]
  • [ 4540-60-7 ]
  • [ 133170-58-8 ]
Reference： [1] European Journal of Organic Chemistry, 2007, # 4, p. 662 - 668
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