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[ CAS No. 856562-88-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 856562-88-4
Chemical Structure| 856562-88-4
Structure of 856562-88-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 856562-88-4 ]

CAS No. :856562-88-4 MDL No. :MFCD11101225
Formula : C9H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :VNGAKUOLRVQVHG-DDWIOCJRSA-N
M.W : 171.67 Pubchem ID :44828516
Synonyms :

Calculated chemistry of [ 856562-88-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.85
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.325 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.499 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.254 mg/ml ; 0.00148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 856562-88-4 ]

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 [ 856562-88-4 ]

* 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 [ 856562-88-4 ]
  • Downstream synthetic route of [ 856562-88-4 ]

[ 856562-88-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1307727-86-1 ]
  • [ 856562-88-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 2
  • [ 194024-39-0 ]
  • [ 856562-88-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 3
  • [ 35106-87-7 ]
  • [ 856562-88-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 4
  • [ 577-16-2 ]
  • [ 856562-88-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 5
  • [ 42142-17-6 ]
  • [ 856562-88-4 ]
  • [ 1332832-16-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
  • 6
  • [ 42142-17-6 ]
  • [ 856562-88-4 ]
  • [ 1332832-16-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 2085 - 2092
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