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[ CAS No. 4663-97-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4663-97-2
Chemical Structure| 4663-97-2
Chemical Structure| 4663-97-2
Structure of 4663-97-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4663-97-2 ]

CAS No. :4663-97-2 MDL No. :MFCD00674100
Formula : C7H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UUVCRNTVNKTNRK-UHFFFAOYSA-N
M.W : 165.15 Pubchem ID :854039
Synonyms :

Calculated chemistry of [ 4663-97-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.43
TPSA : 99.07 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) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -0.73
Log Po/w (WLOGP) : -0.72
Log Po/w (MLOGP) : -1.17
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : -0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 37.7 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 22.1 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.2
Solubility : 10.5 mg/ml ; 0.0637 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 4663-97-2 ]

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 [ 4663-97-2 ]

* 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 [ 4663-97-2 ]
  • Downstream synthetic route of [ 4663-97-2 ]

[ 4663-97-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4663-97-2 ]
  • [ 2893-33-6 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1983, p. 1133[2] Khimiya Geterotsiklicheskikh Soedinenii, 1983, vol. 19, # 10, p. 1419
[3] Tetrahedron, 2018, vol. 74, # 21, p. 2641 - 2649
[4] Chemical Communications, 2017, vol. 53, # 42, p. 5718 - 5720
[5] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[6] Tetrahedron Asymmetry, 2010, vol. 21, # 9-10, p. 1221 - 1225
[7] Journal fuer Praktische Chemie (Leipzig), 1936, vol. <2> 146, p. 88,102
[8] Collection of Czechoslovak Chemical Communications, 1959, vol. 24, p. 36,43
[9] Journal of Organic Chemistry, 1983, vol. 48, # 16, p. 2635 - 2639
[10] Journal of the Chemical Society - Dalton Transactions, 1999, # 15, p. 2433 - 2440
[11] Angewandte Chemie - International Edition, 2012, vol. 51, # 23, p. 5642 - 5646
  • 2
  • [ 2893-33-6 ]
  • [ 52368-18-0 ]
  • [ 4663-97-2 ]
Reference: [1] Inorganica Chimica Acta, 2010, vol. 363, # 6, p. 1092 - 1096
[2] Inorganica Chimica Acta, 2010, vol. 363, # 6, p. 1092 - 1096
[3] Chemische Berichte, 1959, vol. 92, p. 2616,2619
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