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[ CAS No. 88704-72-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 88704-72-7
Chemical Structure| 88704-72-7
Chemical Structure| 88704-72-7
Structure of 88704-72-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88704-72-7 ]

CAS No. :88704-72-7 MDL No. :MFCD00547415
Formula : C9H12ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :PRMJOSXHYYCNBG-UHFFFAOYSA-N
M.W : 197.67 Pubchem ID :43810443
Synonyms :

Calculated chemistry of [ 88704-72-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.54
TPSA : 54.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.576 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.632 mg/ml ; 0.0032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0883 mg/ml ; 0.000447 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 88704-72-7 ]

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 [ 88704-72-7 ]

* 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 [ 88704-72-7 ]
  • Downstream synthetic route of [ 88704-72-7 ]

[ 88704-72-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 95-54-5 ]
  • [ 107-95-9 ]
  • [ 88704-72-7 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 6, p. 1801 - 1808
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