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[ CAS No. 73455-13-7 ] {[proInfo.proName]}

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Chemical Structure| 73455-13-7
Chemical Structure| 73455-13-7
Structure of 73455-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73455-13-7 ]

CAS No. :73455-13-7 MDL No. :MFCD11100716
Formula : C6H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTQMTNAVHHXZIH-UHFFFAOYSA-N
M.W : 192.00 Pubchem ID :313511
Synonyms :

Calculated chemistry of [ 73455-13-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.22
TPSA : 50.19 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.472 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.43 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.446 mg/ml ; 0.00232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 73455-13-7 ]

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 [ 73455-13-7 ]

* 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 [ 73455-13-7 ]
  • Downstream synthetic route of [ 73455-13-7 ]

[ 73455-13-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 120643-06-3 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 2
  • [ 1199-48-0 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
  • 3
  • [ 496849-77-5 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 4
  • [ 408526-75-0 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 5
  • [ 496849-76-4 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 6
  • [ 636-80-6 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 36,49
  • 7
  • [ 43077-77-6 ]
  • [ 73455-13-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1883, vol. <2> 27, p. 293[2] Journal fuer Praktische Chemie (Leipzig), 1884, vol. <2> 29, p. 61
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