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[ CAS No. 1046816-75-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1046816-75-4
Chemical Structure| 1046816-75-4
Chemical Structure| 1046816-75-4
Structure of 1046816-75-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1046816-75-4 ]

CAS No. :1046816-75-4 MDL No. :MFCD16659172
Formula : C5H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OHMILAMAADHENX-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :54150633
Synonyms :

Calculated chemistry of [ 1046816-75-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.17
TPSA : 46.01 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.47
Log Po/w (MLOGP) : -0.34
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 6.61 mg/ml ; 0.0457 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 22.5 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.22 mg/ml ; 0.00841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1046816-75-4 ]

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 [ 1046816-75-4 ]

* 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 [ 1046816-75-4 ]
  • Downstream synthetic route of [ 1046816-75-4 ]

[ 1046816-75-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 287714-35-6 ]
  • [ 1046816-75-4 ]
Reference: [1] Patent: WO2008/97428, 2008, A2, . Location in patent: Page/Page column 128
[2] Patent: WO2011/147951, 2011, A1, . Location in patent: Page/Page column 57; 58
  • 2
  • [ 120747-85-5 ]
  • [ 1046816-75-4 ]
Reference: [1] Patent: US2009/226398, 2009, A1,
  • 3
  • [ 1046816-75-4 ]
  • [ 933702-55-7 ]
Reference: [1] Patent: WO2017/176812, 2017, A1, . Location in patent: Paragraph 0231
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