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[ CAS No. 71406-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 71406-78-5
Chemical Structure| 71406-78-5
Chemical Structure| 71406-78-5
Structure of 71406-78-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71406-78-5 ]

CAS No. :71406-78-5 MDL No. :MFCD09860847
Formula : C7H8ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FZRLBTIPZJXREW-UHFFFAOYSA-N
M.W :201.61 Pubchem ID :20284979
Synonyms :

Calculated chemistry of [ 71406-78-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.53
TPSA : 78.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.17 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.291 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.81 mg/ml ; 0.00402 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 71406-78-5 ]

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 [ 71406-78-5 ]

* 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 [ 71406-78-5 ]
  • Downstream synthetic route of [ 71406-78-5 ]

[ 71406-78-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 51940-64-8 ]
  • [ 1240597-30-1 ]
  • [ 71406-78-5 ]
Reference: [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00667-00669
  • 2
  • [ 3177-20-6 ]
  • [ 71406-78-5 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 794,797
  • 3
  • [ 51940-64-8 ]
  • [ 71406-78-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
  • 4
  • [ 28485-17-8 ]
  • [ 71406-78-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
  • 5
  • [ 71406-78-5 ]
  • [ 15400-54-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
  • 6
  • [ 51940-64-8 ]
  • [ 1240597-30-1 ]
  • [ 71406-78-5 ]
Reference: [1] Patent: WO2013/12915, 2013, A1, . Location in patent: Paragraph 00667-00669
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