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[ CAS No. 29509-92-0 ] {[proInfo.proName]}

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Chemical Structure| 29509-92-0
Chemical Structure| 29509-92-0
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Product Details of [ 29509-92-0 ]

CAS No. :29509-92-0 MDL No. :MFCD00296931
Formula : C11H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOLLLUIWZOISLC-UHFFFAOYSA-N
M.W : 204.66 Pubchem ID :598255
Synonyms :

Calculated chemistry of [ 29509-92-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.44
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0397 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0736 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.18
Solubility : 0.00136 mg/ml ; 0.00000664 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 29509-92-0 ]

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 [ 29509-92-0 ]

* 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 [ 29509-92-0 ]
  • Downstream synthetic route of [ 29509-92-0 ]

[ 29509-92-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 13514-79-9 ]
  • [ 29509-92-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 10, p. 4474 - 4495
[2] RSC Advances, 2014, vol. 4, # 42, p. 22106 - 22114
[3] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 7, p. 2369 - 2375
  • 2
  • [ 13514-79-9 ]
  • [ 29509-92-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 12, p. 4314 - 4324
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 10148 - 10159
  • 3
  • [ 15969-46-7 ]
  • [ 29509-92-0 ]
Reference: [1] Australian Journal of Chemistry, 1984, vol. 37, # 1, p. 155 - 163
  • 4
  • [ 618-39-3 ]
  • [ 29509-92-0 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 42, p. 22106 - 22114
  • 5
  • [ 100-47-0 ]
  • [ 29509-92-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 7, p. 2369 - 2375
  • 6
  • [ 98-07-7 ]
  • [ 75-05-8 ]
  • [ 2915-15-3 ]
  • [ 29509-92-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 5, p. 1639 - 1641
  • 7
  • [ 13514-79-9 ]
  • [ 10026-13-8 ]
  • [ 29509-92-0 ]
Reference: [1] Chemische Berichte, 1884, vol. 17, p. 2520[2] Chemische Berichte, 1885, vol. 18, p. 762
  • 8
  • [ 13514-79-9 ]
  • [ 10025-87-3 ]
  • [ 29509-92-0 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 1577
  • 9
  • [ 98-07-7 ]
  • [ 75-05-8 ]
  • [ 2915-15-3 ]
  • [ 29509-92-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 5, p. 1639 - 1641
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