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[ CAS No. 113293-70-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 113293-70-2
Chemical Structure| 113293-70-2
Chemical Structure| 113293-70-2
Structure of 113293-70-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 113293-70-2 ]

CAS No. :113293-70-2 MDL No. :MFCD00124816
Formula : C6H3Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :MVCMPKYZHKUBCL-UHFFFAOYSA-N
M.W : 176.00 Pubchem ID :2761024
Synonyms :

Calculated chemistry of [ 113293-70-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.64
TPSA : 29.96 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.966 mg/ml ; 0.00549 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 3.15 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.111 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 113293-70-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113293-70-2 ]

* 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 [ 113293-70-2 ]
  • Downstream synthetic route of [ 113293-70-2 ]

[ 113293-70-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2402-78-0 ]
  • [ 68-12-2 ]
  • [ 113293-70-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2006, vol. 45, # 18, p. 2958 - 2961
  • 2
  • [ 101990-69-6 ]
  • [ 113293-70-2 ]
Reference: [1] Chemical Communications, 1998, # 15, p. 1567 - 1568
[2] Patent: WO2012/97682, 2012, A1, . Location in patent: Page/Page column 79-80
  • 3
  • [ 68-12-2 ]
  • [ 113293-70-2 ]
Reference: [1] Patent: EP1810974, 2007, A1, . Location in patent: Page/Page column 4; 7-8
  • 4
  • [ 99-11-6 ]
  • [ 113293-70-2 ]
Reference: [1] Chemical Communications, 1998, # 15, p. 1567 - 1568
[2] Patent: WO2012/97682, 2012, A1,
  • 5
  • [ 5398-44-7 ]
  • [ 113293-70-2 ]
Reference: [1] Chemical Communications, 1998, # 15, p. 1567 - 1568
[2] Patent: WO2012/97682, 2012, A1,
  • 6
  • [ 42521-08-4 ]
  • [ 113293-70-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2>134, p. 177,184
  • 7
  • [ 1604-14-4 ]
  • [ 113293-70-2 ]
Reference: [1] Patent: WO2012/97682, 2012, A1,
  • 8
  • [ 2591-86-8 ]
  • [ 2402-78-0 ]
  • [ 113293-70-2 ]
  • [ 55304-73-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[2] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
  • 9
  • [ 113293-70-2 ]
  • [ 101990-69-6 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2>134, p. 177,184
  • 10
  • [ 2591-86-8 ]
  • [ 2402-78-0 ]
  • [ 113293-70-2 ]
  • [ 55304-73-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
[2] Journal of Organic Chemistry, 1991, vol. 56, # 15, p. 4793 - 4796
  • 11
  • [ 113293-70-2 ]
  • [ 1390656-66-2 ]
Reference: [1] Patent: WO2012/97682, 2012, A1,
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