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[ CAS No. 76052-76-1 ] {[proInfo.proName]}

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Chemical Structure| 76052-76-1
Chemical Structure| 76052-76-1
Structure of 76052-76-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76052-76-1 ]

CAS No. :76052-76-1 MDL No. :MFCD26401268
Formula : C9H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JRHWLTKUSQJBHH-UHFFFAOYSA-N
M.W : 194.62 Pubchem ID :12686406
Synonyms :

Calculated chemistry of [ 76052-76-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.04
TPSA : 35.01 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.246 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.605 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0164 mg/ml ; 0.0000841 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 76052-76-1 ]

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 [ 76052-76-1 ]

* 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 [ 76052-76-1 ]
  • Downstream synthetic route of [ 76052-76-1 ]

[ 76052-76-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 924-44-7 ]
  • [ 37466-89-0 ]
  • [ 659729-70-1 ]
  • [ 76052-76-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6723 - 6728
  • 2
  • [ 76052-79-4 ]
  • [ 76052-76-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 1, p. 93 - 101
  • 3
  • [ 37466-89-0 ]
  • [ 76052-76-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 1, p. 93 - 101
  • 4
  • [ 924-44-7 ]
  • [ 37466-89-0 ]
  • [ 659729-70-1 ]
  • [ 76052-76-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6723 - 6728
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