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[ CAS No. 764717-61-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 764717-61-5
Chemical Structure| 764717-61-5
Chemical Structure| 764717-61-5
Structure of 764717-61-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 764717-61-5 ]

CAS No. :764717-61-5 MDL No. :MFCD13181759
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DWSSCIABGWUPBY-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :11148061
Synonyms :

Calculated chemistry of [ 764717-61-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.51
TPSA : 25.78 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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.117 mg/ml ; 0.000656 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.311 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.00837 mg/ml ; 0.0000469 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 764717-61-5 ]

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 [ 764717-61-5 ]

* 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 [ 764717-61-5 ]
  • Downstream synthetic route of [ 764717-61-5 ]

[ 764717-61-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 764717-60-4 ]
  • [ 764717-61-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 18, p. 4494 - 4506
  • 2
  • [ 6628-77-9 ]
  • [ 764717-61-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 18, p. 4494 - 4506
  • 3
  • [ 5350-93-6 ]
  • [ 123-63-7 ]
  • [ 764717-61-5 ]
Reference: [1] Yakugaku Zasshi, 1945, vol. 65, p. Ausg. B, S. 532[2] Chem.Abstr., 1952, p. 110
  • 4
  • [ 764717-60-4 ]
  • [ 764717-61-5 ]
Reference: [1] Yakugaku Zasshi, 1942, vol. 62, p. 257,265; dtsch. Ref. S. 66[2] Chem.Abstr., 1951, p. 2950
[3] Journal of the Chemical Society, 1949, p. 1157,1159
  • 5
  • [ 33630-94-3 ]
  • [ 764717-61-5 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1157,1159
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