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[ CAS No. 114080-95-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 114080-95-4
Chemical Structure| 114080-95-4
Chemical Structure| 114080-95-4
Structure of 114080-95-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114080-95-4 ]

CAS No. :114080-95-4 MDL No. :MFCD10574691
Formula : C6H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HQHTWOUEFQKMAQ-UHFFFAOYSA-N
M.W : 156.57 Pubchem ID :13924706
Synonyms :

Calculated chemistry of [ 114080-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.34
TPSA : 55.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.12 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.22 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 0.95 mg/ml ; 0.00607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 114080-95-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114080-95-4 ]

* 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 [ 114080-95-4 ]
  • Downstream synthetic route of [ 114080-95-4 ]

[ 114080-95-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 38180-46-0 ]
  • [ 114080-95-4 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1987, vol. 27, # 9, p. 337 - 338
  • 2
  • [ 57266-69-0 ]
  • [ 114080-95-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 3
  • [ 1462-86-8 ]
  • [ 114080-95-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
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