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[ CAS No. 19798-77-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19798-77-7
Chemical Structure| 19798-77-7
Chemical Structure| 19798-77-7
Structure of 19798-77-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19798-77-7 ]

CAS No. :19798-77-7 MDL No. :MFCD03984473
Formula : C5H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KJBKPRMEMJKXDV-UHFFFAOYSA-N
M.W : 128.56 Pubchem ID :581853
Synonyms :

Calculated chemistry of [ 19798-77-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.65
TPSA : 38.91 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.59 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 8.14 mg/ml ; 0.0633 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.735 mg/ml ; 0.00571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 19798-77-7 ]

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 [ 19798-77-7 ]

* 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 [ 19798-77-7 ]
  • Downstream synthetic route of [ 19798-77-7 ]

[ 19798-77-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 504-24-5 ]
  • [ 19798-77-7 ]
Reference: [1] Organic Process Research and Development, 1998, vol. 2, # 3, p. 157 - 168
  • 2
  • [ 78-95-5 ]
  • [ 17758-33-7 ]
  • [ 19798-77-7 ]
Reference: [1] Chemical Communications, 2002, # 18, p. 2170 - 2171
  • 3
  • [ 13194-60-0 ]
  • [ 19798-77-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1988, vol. 97, # 1, p. 51 - 54
  • 4
  • [ 55934-00-4 ]
  • [ 19798-77-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 5
  • [ 76439-45-7 ]
  • [ 19798-77-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1988, vol. 330, # 1, p. 154 - 158
  • 6
  • [ 20511-15-3 ]
  • [ 19798-77-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 7
  • [ 55934-00-4 ]
  • [ 19798-77-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 8
  • [ 19798-77-7 ]
  • [ 22889-78-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 9
  • [ 19798-77-7 ]
  • [ 52334-38-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1765 - 1770
  • 10
  • [ 936-61-8 ]
  • [ 19798-77-7 ]
  • [ 52334-38-0 ]
  • [ 116608-23-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1765 - 1770
  • 11
  • [ 19798-77-7 ]
  • [ 1300750-79-1 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 11, p. 5006 - 5016
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