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[ CAS No. 97483-79-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 97483-79-9
Chemical Structure| 97483-79-9
Chemical Structure| 97483-79-9
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Product Details of [ 97483-79-9 ]

CAS No. :97483-79-9 MDL No. :MFCD09261080
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYOOHRDXEPERKP-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :13415158
Synonyms :

Calculated chemistry of [ 97483-79-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.04
TPSA : 62.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.78 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.39
Solubility : 0.72 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.454 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 97483-79-9 ]

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 [ 97483-79-9 ]

* 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 [ 97483-79-9 ]
  • Downstream synthetic route of [ 97483-79-9 ]

[ 97483-79-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 617-35-6 ]
  • [ 100-70-9 ]
  • [ 58481-14-4 ]
  • [ 97483-79-9 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 3, p. 731 - 744
[2] Heterocycles, 1987, vol. 26, # 3, p. 731 - 744
  • 2
  • [ 21190-88-5 ]
  • [ 97483-79-9 ]
YieldReaction ConditionsOperation in experiment
60% for 16 h; Inert atmosphere; Reflux CuCN (31,1g, 348mmol) was added into ethyl 6-bromopicolinate (16 g, 69.5mmol) in 608ml pyridine. The mixture was refluxed under argon for 16h, filtered through celite, and concentrated in vacuo. Saturated NaHCO3 solution was added followed by extracted with DCM for three times. The mixture was purified with flash chromatography in hexane/EE=1:1. TLC [hexane/EE 1:1]: Rf = 0.65 Yield: 7.3 g,(60percent). 1HNMR (600 MHz, CDCl3): δ= 8.32(dd, 1H, J=1.15, 7.97Hz), 8.04(t, 1H,J=7.86, 7.86Hz), 7.88 (dd, 1H, J=1.13, 7.76Hz), 4.52(q, 2H, J=7.13, 7.13,7.12Hz), 1.40(t, 3H, J=7.13, 7.13Hz). 13C NMR (300 MHz, CDCl3): δ= 163.76,150.06, 138.70, 134,23, 131.40, 128.12, 116.62, 62.89, 14.44 HRMS: 177.0669[M +H], calculated 177.0664[M + H] +.
60% for 16 h; Inert atmosphere; Reflux CuCN (31,1g, 348mmol) was added into ethyl 6-bromopicolinate (16 g, 69.5mmol) in 608 ml pyridine. The mixture was refluxed under argon for 16h, filtered through celite, and concentrated in vacuo. Saturated NaHCO3 solution was added followed by extracted with DCM for three times. The mixture was purified with flash chromatography in hexane/EE=1:1. TLC [hexane/EE 1:1]: Rf = 0.65 Yield: 7.3 g,(60percent). 1HNMR (600 MHz, CDCl3): δ= 8.32(dd, 1H, J=1.15, 7.97Hz), 8.04(t, 1H,J=7.86, 7.86Hz), 7.88 (dd, 1H, J=1.13, 7.76Hz), 4.52(q, 2H, J=7.13, 7.13,7.12Hz), 1.40(t, 3H, J=7.13, 7.13Hz). 13C NMR (300 MHz, CDCl3): δ= 163.76,150.06, 138.70, 134,23, 131.40, 128.12, 116.62, 62.89, 14.44 HRMS: 177.0669[M +H], calculated 177.0664[M + H] +.
Reference: [1] Patent: EP2690102, 2014, A1, . Location in patent: Paragraph 0070; 0073
[2] Patent: WO2014/15993, 2014, A1, . Location in patent: Page/Page column 35
  • 3
  • [ 21190-88-5 ]
  • [ 97483-79-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 10, p. 3922 - 3935
  • 4
  • [ 30062-31-8 ]
  • [ 7677-24-9 ]
  • [ 97483-79-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 2, p. 565 - 571
  • 5
  • [ 617-35-6 ]
  • [ 100-70-9 ]
  • [ 58481-14-4 ]
  • [ 97483-79-9 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 3, p. 731 - 744
[2] Heterocycles, 1987, vol. 26, # 3, p. 731 - 744
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