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[ CAS No. 50606-58-1 ] {[proInfo.proName]}

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Chemical Structure| 50606-58-1
Chemical Structure| 50606-58-1
Structure of 50606-58-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50606-58-1 ]

CAS No. :50606-58-1 MDL No. :MFCD00012791
Formula : C12H16ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :OVWSFXNSJDMRPV-UHFFFAOYSA-N
M.W : 225.71 Pubchem ID :3084924
Synonyms :

Calculated chemistry of [ 50606-58-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.3
TPSA : 20.31 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.248 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.65 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0864 mg/ml ; 0.000383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 50606-58-1 ]

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

Application In Synthesis of [ 50606-58-1 ]

* 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 [ 50606-58-1 ]
  • Downstream synthetic route of [ 50606-58-1 ]

[ 50606-58-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 50606-58-1 ]
  • [ 14813-01-5 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1983, # 10, p. 2326 - 2342
  • 2
  • [ 50606-58-1 ]
  • [ 501-53-1 ]
  • [ 61995-20-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 6, p. 625 - 631
  • 3
  • [ 50606-58-1 ]
  • [ 98977-36-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 2194 - 2211
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