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[ CAS No. 19647-68-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19647-68-8
Chemical Structure| 19647-68-8
Chemical Structure| 19647-68-8
Structure of 19647-68-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19647-68-8 ]

CAS No. :19647-68-8 MDL No. :MFCD17011849
Formula : C12H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RQLHVJRXJOFWQW-JTQLQIEISA-N
M.W : 252.27 Pubchem ID :49757983
Synonyms :

Calculated chemistry of [ 19647-68-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 64.08
TPSA : 87.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 15.7 mg/ml ; 0.0624 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 7.5 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.387 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 19647-68-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19647-68-8 ]

* 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 [ 19647-68-8 ]
  • Downstream synthetic route of [ 19647-68-8 ]

[ 19647-68-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 26054-60-4 ]
  • [ 74-89-5 ]
  • [ 19647-68-8 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 41, p. 7605 - 7608
  • 2
  • [ 1145-80-8 ]
  • [ 19647-68-8 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 7, p. 3702 - 3709
  • 3
  • [ 1145-80-8 ]
  • [ 19647-68-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 7, p. 1160 - 1164
  • 4
  • [ 501-53-1 ]
  • [ 19647-68-8 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 7, p. 3702 - 3709
  • 5
  • [ 1676-81-9 ]
  • [ 74-89-5 ]
  • [ 19647-68-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 7, p. 1160 - 1164
  • 6
  • [ 56-45-1 ]
  • [ 501-53-1 ]
  • [ 74-89-5 ]
  • [ 19647-68-8 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer physiologische Chemie, 1968, vol. 349, # 5, p. 608 - 610
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