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[ CAS No. 5814-05-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5814-05-1
Chemical Structure| 5814-05-1
Chemical Structure| 5814-05-1
Structure of 5814-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5814-05-1 ]

CAS No. :5814-05-1 MDL No. :MFCD00007597
Formula : C7H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :KPPNLSKVTKSSTG-UHFFFAOYSA-N
M.W : 170.60 Pubchem ID :79883
Synonyms :

Calculated chemistry of [ 5814-05-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.35
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 9.43 mg/ml ; 0.0553 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 23.9 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.383 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 5814-05-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5814-05-1 ]

* 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 [ 5814-05-1 ]
  • Downstream synthetic route of [ 5814-05-1 ]

[ 5814-05-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2290-65-5 ]
  • [ 5814-05-1 ]
  • [ 828-81-9 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 19, p. 6813 - 6816
  • 2
  • [ 5814-05-1 ]
  • [ 828-81-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4919 - 4923
  • 3
  • [ 5814-05-1 ]
  • [ 609-65-4 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 96
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