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[ CAS No. 77376-03-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77376-03-5
Chemical Structure| 77376-03-5
Chemical Structure| 77376-03-5
Structure of 77376-03-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77376-03-5 ]

CAS No. :77376-03-5 MDL No. :MFCD00036068
Formula : C7H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VHFDIPNKJJLFLN-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :13238551
Synonyms :

Calculated chemistry of [ 77376-03-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.8
TPSA : 92.07 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -1.19
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.23
Solubility : 9.81 mg/ml ; 0.0584 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.58 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 9.61 mg/ml ; 0.0571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 77376-03-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 77376-03-5 ]

* 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 [ 77376-03-5 ]
  • Downstream synthetic route of [ 77376-03-5 ]

[ 77376-03-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 13280-60-9 ]
  • [ 77376-03-5 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 26, p. 6865 - 6879
[2] Patent: WO2005/794, 2005, A1, . Location in patent: Page 40
  • 2
  • [ 1079039-46-5 ]
  • [ 77376-03-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 18, p. 3284 - 3291
  • 3
  • [ 123306-29-6 ]
  • [ 77376-03-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
  • 4
  • [ 123306-28-5 ]
  • [ 77376-03-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 330,332
  • 5
  • [ 77376-03-5 ]
  • [ 90178-82-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1984, vol. 1984, # 3, p. 409 - 425
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