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[ CAS No. 5307-14-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5307-14-2
Chemical Structure| 5307-14-2
Structure of 5307-14-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5307-14-2 ]

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Product Details of [ 5307-14-2 ]

CAS No. :5307-14-2 MDL No. :MFCD00007903
Formula : C6H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HVHNMNGARPCGGD-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :4338370
Synonyms :

Calculated chemistry of [ 5307-14-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.07
TPSA : 97.86 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -1.73
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) : -1.46
Solubility : 5.3 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (Ali) : -2.16
Solubility : 1.07 mg/ml ; 0.00698 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.04
Solubility : 13.8 mg/ml ; 0.0904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 5307-14-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5307-14-2 ]

* 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 [ 5307-14-2 ]
  • Downstream synthetic route of [ 5307-14-2 ]

[ 5307-14-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 97-02-9 ]
  • [ 5307-14-2 ]
  • [ 99-56-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 10, p. 3159 - 3164
[2] Journal fuer Praktische Chemie (Leipzig), 1906, vol. <2>74, p. 470
[3] Chemische Berichte, 1895, vol. 28, p. 1716
[4] Journal fuer Praktische Chemie (Leipzig), 1906, vol. <2>74, p. 470
[5] Chemistry Letters, 2008, vol. 37, # 9, p. 974 - 975
[6] Advanced Synthesis and Catalysis, 2011, vol. 353, # 8, p. 1306 - 1316
[7] Green Chemistry, 2014, vol. 16, # 9, p. 4162 - 4169
  • 2
  • [ 5307-14-2 ]
  • [ 89488-57-3 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 4541,4544
  • 3
  • [ 5307-14-2 ]
  • [ 459-57-4 ]
  • [ 150812-12-7 ]
Reference: [1] Patent: US5384330, 1995, A,
  • 4
  • [ 5307-14-2 ]
  • [ 150812-12-7 ]
Reference: [1] Patent: WO2012/98075, 2012, A1,
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 23, p. 9739 - 9756
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