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[ CAS No. 19462-98-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19462-98-7
Chemical Structure| 19462-98-7
Chemical Structure| 19462-98-7
Structure of 19462-98-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19462-98-7 ]

CAS No. :19462-98-7 MDL No. :MFCD00052398
Formula : C7H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :AFDOMGKBKBKUHB-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :2774259
Synonyms :

Calculated chemistry of [ 19462-98-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.37
TPSA : 67.48 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0357 mg/ml ; 0.000163 mol/l
Class : Soluble
Log S (Ali) : -4.32
Solubility : 0.0105 mg/ml ; 0.0000479 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.012 mg/ml ; 0.0000548 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 19462-98-7 ]

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 [ 19462-98-7 ]

* 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 [ 19462-98-7 ]
  • Downstream synthetic route of [ 19462-98-7 ]

[ 19462-98-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5348-42-5 ]
  • [ 75-15-0 ]
  • [ 19462-98-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 3, p. 1317 - 1321
[2] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 16, p. 2221 - 2224
[3] Organic Preparations and Procedures International, 2000, vol. 32, # 4, p. 401 - 405
[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 14, p. 4221 - 4224
  • 2
  • [ 5348-42-5 ]
  • [ 1438-16-0 ]
  • [ 19462-98-7 ]
YieldReaction ConditionsOperation in experiment
75% Heating General procedure: O-phenylenediamines (0.065 mol) was heated with N-aminorhodanine (0.065 mol) in xylene (50 ml) for 5 hours. The obtained residue was filtered and was crystallized from aqueous alcohol (charcoal). The obtained solid was recrystallized in ethanol.
Reference: [1] Oriental Journal of Chemistry, 2016, vol. 32, # 4, p. 1765 - 1768
  • 3
  • [ 5348-42-5 ]
  • [ 6160-65-2 ]
  • [ 19462-98-7 ]
Reference: [1] Archiv der Pharmazie, 2000, vol. 333, # 5, p. 123 - 129
  • 4
  • [ 19462-98-7 ]
  • [ 16865-11-5 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 9, p. 1703 - 1712
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