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[ CAS No. 2243-83-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 2243-83-6
Chemical Structure| 2243-83-6
Structure of 2243-83-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2243-83-6 ]

CAS No. :2243-83-6 MDL No. :MFCD00004093
Formula : C11H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :XNLBCXGRQWUJLU-UHFFFAOYSA-N
M.W :190.63 Pubchem ID :75246
Synonyms :

Calculated chemistry of [ 2243-83-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.13
TPSA : 17.07 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) : -4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.21
Solubility : 0.0118 mg/ml ; 0.0000618 mol/l
Class : Moderately soluble
Log S (Ali) : -4.33
Solubility : 0.00891 mg/ml ; 0.0000467 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00437 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.03

Safety of [ 2243-83-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2243-83-6 ]

* 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 [ 2243-83-6 ]
  • Downstream synthetic route of [ 2243-83-6 ]

[ 2243-83-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 580-13-2 ]
  • [ 2243-83-6 ]
  • [ 613-56-9 ]
Reference: [1] Structural Chemistry, 2012, vol. 23, # 3, p. 771 - 790,20
[2] Structural Chemistry, 2012, vol. 23, # 3, p. 771 - 790
  • 2
  • [ 91-20-3 ]
  • [ 2243-83-6 ]
  • [ 613-56-9 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1913, vol. 45, p. 772[2] Journal fuer Praktische Chemie (Leipzig), 1913, vol. <2> 88, p. 510
[3] Chemische Berichte, 1873, vol. 6, p. 1245
  • 3
  • [ 21473-01-8 ]
  • [ 2243-83-6 ]
  • [ 613-56-9 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1913, vol. 45, p. 772[2] Journal fuer Praktische Chemie (Leipzig), 1913, vol. <2> 88, p. 510
  • 4
  • [ 164648-71-9 ]
  • [ 2243-83-6 ]
  • [ 164647-69-2 ]
  • [ 125700-67-6 ]
Reference: [1] Patent: US5616620, 1997, A,
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