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[ CAS No. 3537-09-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3537-09-5
Chemical Structure| 3537-09-5
Chemical Structure| 3537-09-5
Structure of 3537-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3537-09-5 ]

CAS No. :3537-09-5 MDL No. :MFCD11215559
Formula : C6H4N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NYSTWXCATZYTAU-UHFFFAOYSA-N
M.W : 164.12 Pubchem ID :21882703
Synonyms :

Calculated chemistry of [ 3537-09-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.71
TPSA : 87.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.45
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.19 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.69 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.01 mg/ml ; 0.0123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 3537-09-5 ]

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 [ 3537-09-5 ]

* 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 [ 3537-09-5 ]
  • Downstream synthetic route of [ 3537-09-5 ]

[ 3537-09-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 64-18-6 ]
  • [ 3537-14-2 ]
  • [ 3537-09-5 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: at 100℃; for 6 h;
Stage #2: With sodium hydroxide In water
5-Nitropyridine-2,3-diamine (0.050 g, 0.32 mmol) was dissolved in formic acid (10 mL) and heated to 100°C for 6 hours. The reaction was diluted with water (10 mL) and brought to a pH of 7 with 3N NaOH. The aqueous portion was extracted with 25percent isopropyl alcohol ("IPA")/DCM (6 X), dried over Na2SO4 and concentrated to give 6- nitro-3H-imidazo[4,5-b]pyridine (52 mg, 98percent) as a solid.
Reference: [1] Patent: WO2009/111277, 2009, A1, . Location in patent: Page/Page column 53
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5896 - 5899
  • 2
  • [ 3073-30-1 ]
  • [ 3537-09-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5896 - 5899
[2] Patent: WO2009/111277, 2009, A1,
  • 3
  • [ 2578-45-2 ]
  • [ 3537-09-5 ]
Reference: [1] Patent: WO2009/111277, 2009, A1,
  • 4
  • [ 3537-09-5 ]
  • [ 329946-99-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5896 - 5899
[2] Patent: WO2009/111277, 2009, A1, . Location in patent: Page/Page column 53
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