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[ CAS No. 13472-84-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13472-84-9
Chemical Structure| 13472-84-9
Chemical Structure| 13472-84-9
Structure of 13472-84-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13472-84-9 ]

CAS No. :13472-84-9 MDL No. :MFCD03095227
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :MSICGKUDCSUMJZ-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :13295749
Synonyms :

Calculated chemistry of [ 13472-84-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.74
TPSA : 22.12 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.755 mg/ml ; 0.00526 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 1.97 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.259 mg/ml ; 0.0018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 13472-84-9 ]

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 [ 13472-84-9 ]

* 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 [ 13472-84-9 ]
  • Downstream synthetic route of [ 13472-84-9 ]

[ 13472-84-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2402-77-9 ]
  • [ 13472-84-9 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 7, p. 1373 - 1384
  • 2
  • [ 2402-77-9 ]
  • [ 124-41-4 ]
  • [ 13472-84-9 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 11, p. 1009 - 1020
  • 3
  • [ 2402-77-9 ]
  • [ 67-56-1 ]
  • [ 13472-84-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 8, p. 1245 - 1249
  • 4
  • [ 626-60-8 ]
  • [ 13472-84-9 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
[2] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
  • 5
  • [ 110-86-1 ]
  • [ 67-56-1 ]
  • [ 78948-09-1 ]
  • [ 13472-84-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 22, p. 6298 - 6301
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