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[ CAS No. 152-53-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 152-53-4
Chemical Structure| 152-53-4
Structure of 152-53-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152-53-4 ]

CAS No. :152-53-4 MDL No. :MFCD00035308
Formula : C11H15Cl2N5 Boiling Point : -
Linear Structure Formula :- InChI Key :MOUAPRKJJUXEIE-UHFFFAOYSA-N
M.W : 288.18 Pubchem ID :9048
Synonyms :
Cycloguanil (hydrochloride);Cycloguanil hydrochloride;NSC 3074;Chloroguanide Triazine

Calculated chemistry of [ 152-53-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 87.34
TPSA : 80.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.316 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.214 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.145 mg/ml ; 0.000505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.34

Safety of [ 152-53-4 ]

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 [ 152-53-4 ]

* 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 [ 152-53-4 ]
  • Downstream synthetic route of [ 152-53-4 ]

[ 152-53-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4022-81-5 ]
  • [ 67-64-1 ]
  • [ 152-53-4 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 14, p. 2089 - 2100
  • 2
  • [ 106-47-8 ]
  • [ 127099-85-8 ]
  • [ 67-64-1 ]
  • [ 152-53-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 14, p. 2738 - 2744
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 19, p. 5644 - 5647
  • 3
  • [ 127099-85-8 ]
  • [ 106-47-8 ]
  • [ 67-64-1 ]
  • [ 152-53-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 129 - 143
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