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[ CAS No. 34633-69-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34633-69-7
Chemical Structure| 34633-69-7
Chemical Structure| 34633-69-7
Structure of 34633-69-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34633-69-7 ]

CAS No. :34633-69-7 MDL No. :MFCD00087057
Formula : C8H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JMEXAQBBMDHIGQ-UHFFFAOYSA-N
M.W : 185.61 Pubchem ID :252793
Synonyms :

Calculated chemistry of [ 34633-69-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.21
TPSA : 45.82 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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.103 mg/ml ; 0.000557 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0337 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.125 mg/ml ; 0.000676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 34633-69-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34633-69-7 ]

* 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 [ 34633-69-7 ]
  • Downstream synthetic route of [ 34633-69-7 ]

[ 34633-69-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 95-72-7 ]
  • [ 5162-82-3 ]
  • [ 34633-69-7 ]
Reference: [1] Journal of the Indian Chemical Society, 1935, vol. 12, p. 540
  • 2
  • [ 7664-93-9 ]
  • [ 95-72-7 ]
  • [ 7697-37-2 ]
  • [ 5162-82-3 ]
  • [ 13711-22-3 ]
  • [ 34633-69-7 ]
  • [ 52415-01-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1934, vol. 198, p. 100[2] Annales de Chimie (Cachan, France), 1936, vol. <11> 5, p. 5,30
  • 3
  • [ 7664-93-9 ]
  • [ 95-72-7 ]
  • [ 7697-37-2 ]
  • [ 5162-82-3 ]
  • [ 13711-22-3 ]
  • [ 34633-69-7 ]
  • [ 52415-01-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1934, vol. 198, p. 100[2] Annales de Chimie (Cachan, France), 1936, vol. <11> 5, p. 5,30
  • 4
  • [ 95-72-7 ]
  • [ 34633-69-7 ]
Reference: [1] Tetrahedron, 1980, vol. 36, p. 3535 - 3542
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1933, vol. 196, p. 1900[3] Annales de Chimie (Cachan, France), 1936, vol. <11> 5, p. 5,12
  • 5
  • [ 95-72-7 ]
  • [ 71491-47-9 ]
  • [ 34633-69-7 ]
Reference: [1] Tetrahedron, 1980, vol. 36, p. 3535 - 3542
  • 6
  • [ 3460-29-5 ]
  • [ 34633-69-7 ]
Reference: [1] Annales de Chimie (Cachan, France), vol. <11> 5, p. 31
  • 7
  • [ 95-72-7 ]
  • [ 5162-82-3 ]
  • [ 34633-69-7 ]
Reference: [1] Journal of the Indian Chemical Society, 1935, vol. 12, p. 540
  • 8
  • [ 7664-93-9 ]
  • [ 7697-37-2 ]
  • [ 5162-82-3 ]
  • [ 13711-22-3 ]
  • [ 34633-69-7 ]
  • [ 52415-01-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1934, vol. 198, p. 100[2] Annales de Chimie (Cachan, France), 1936, vol. <11> 5, p. 5,30
  • 9
  • [ 34633-69-7 ]
  • [ 4637-24-5 ]
  • [ 162100-56-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
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