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[ CAS No. 13466-35-8 ]

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3d Animation Molecule Structure of 13466-35-8
Chemical Structure| 13466-35-8
Chemical Structure| 13466-35-8
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Product Details of [ 13466-35-8 ]

CAS No. :13466-35-8 MDL No. :MFCD01646109
Formula : C5H4ClNO Boiling Point : 319.5°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :129.54 g/mol Pubchem ID :582210
Synonyms :

Calculated chemistry of of [ 13466-35-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.27
TPSA : 33.12 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.59 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 4.93 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.21 mg/ml ; 0.00938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 13466-35-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13466-35-8 ]

* 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 [ 13466-35-8 ]
  • Downstream synthetic route of [ 13466-35-8 ]

[ 13466-35-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 13466-43-8 ]
  • [ 13466-35-8 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 37, p. 6695 - 6698
  • 2
  • [ 6515-09-9 ]
  • [ 13466-35-8 ]
Reference: [1] Patent: CN107935921, 2018, A,
  • 3
  • [ 98273-80-4 ]
  • [ 13466-35-8 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1616
  • 4
  • [ 13466-35-8 ]
  • [ 58236-70-7 ]
Reference: [1] Patent: US5629428, 1997, A,
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