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[ CAS No. 58514-89-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58514-89-9
Chemical Structure| 58514-89-9
Chemical Structure| 58514-89-9
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Product Details of [ 58514-89-9 ]

CAS No. :58514-89-9 MDL No. :MFCD07782030
Formula : C7H10ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :MEFOLQWSRBDONE-UHFFFAOYSA-N
M.W : 171.63 Pubchem ID :40787015
Synonyms :

Calculated chemistry of [ 58514-89-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.21
TPSA : 29.02 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.525 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.95 mg/ml ; 0.00554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.298 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 58514-89-9 ]

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 [ 58514-89-9 ]

* 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 [ 58514-89-9 ]
  • Downstream synthetic route of [ 58514-89-9 ]

[ 58514-89-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1780-26-3 ]
  • [ 124-40-3 ]
  • [ 58514-89-9 ]
Reference: [1] Patent: WO2005/95357, 2005, A2, . Location in patent: Page/Page column 115; 116
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