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[ CAS No. 1227798-75-5 ] {[proInfo.proName]}

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Chemical Structure| 1227798-75-5
Chemical Structure| 1227798-75-5
Structure of 1227798-75-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227798-75-5 ]

CAS No. :1227798-75-5 MDL No. :MFCD08751406
Formula : C11H16ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :SEBSLTSQSAXLOG-RFVHGSKJSA-N
M.W : 213.70 Pubchem ID :66518710
Synonyms :

Calculated chemistry of [ 1227798-75-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.89
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.201 mg/ml ; 0.000942 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.373 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0755 mg/ml ; 0.000353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1227798-75-5 ]

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 [ 1227798-75-5 ]

* 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 [ 1227798-75-5 ]
  • Downstream synthetic route of [ 1227798-75-5 ]

[ 1227798-75-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1207729-75-6 ]
  • [ 1227798-75-5 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 18, p. 3122 - 3124
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