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[ CAS No. 141109-14-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141109-14-0
Chemical Structure| 141109-14-0
Chemical Structure| 141109-14-0
Structure of 141109-14-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141109-14-0 ]

CAS No. :141109-14-0 MDL No. :MFCD15071471
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UTWOZNRDJNWTPS-QMMMGPOBSA-N
M.W : 199.63 Pubchem ID :11745652
Synonyms :

Calculated chemistry of [ 141109-14-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.02
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.3 mg/ml ; 0.00653 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.16 mg/ml ; 0.00579 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.328 mg/ml ; 0.00164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 141109-14-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141109-14-0 ]

* 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 [ 141109-14-0 ]
  • Downstream synthetic route of [ 141109-14-0 ]

[ 141109-14-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141109-14-0 ]
  • [ 144750-52-7 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 10, p. 1387 - 1396
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