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[ CAS No. 89809-63-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89809-63-2
Chemical Structure| 89809-63-2
Chemical Structure| 89809-63-2
Structure of 89809-63-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89809-63-2 ]

CAS No. :89809-63-2 MDL No. :MFCD08543467
Formula : C7H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XUGRSPXJFBZQSS-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :13144279
Synonyms :

Calculated chemistry of [ 89809-63-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.44
TPSA : 45.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 3.34 mg/ml ; 0.0249 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 5.0 mg/ml ; 0.0373 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.837 mg/ml ; 0.00624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 89809-63-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89809-63-2 ]

* 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 [ 89809-63-2 ]
  • Downstream synthetic route of [ 89809-63-2 ]

[ 89809-63-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 89809-63-2 ]
  • [ 29082-92-6 ]
Reference: [1] Patent: WO2007/16525, 2007, A2, . Location in patent: Page/Page column 59
  • 2
  • [ 14906-61-7 ]
  • [ 7677-24-9 ]
  • [ 24059-89-0 ]
  • [ 89809-63-2 ]
Reference: [1] Heterocycles, 1984, vol. 22, # 1, p. 93 - 96
  • 3
  • [ 74-88-4 ]
  • [ 89809-63-2 ]
YieldReaction ConditionsOperation in experiment
78% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 24 h; To a mixture of 2-cyano-5-hydroxy pyridine (200 mg, 1.66 mmol), DMF (10 mL) and K2CO3 (253 mg, 1.83 mmol), was added MeI (354 mg, 2.49 mmol) at room temperature and the reaction mix was stirred for 24 h at room temperature. The reaction mix was poured into water and extracted with ethyl acetate. The organic layer was separated, washed with water, dried and concentrated to give 2-cyano-5-methoxy pyridine (175 mg, 78percent yield).
Reference: [1] Patent: WO2007/16525, 2007, A2, . Location in patent: Page/Page column 59
  • 4
  • [ 327056-62-2 ]
  • [ 89809-63-2 ]
Reference: [1] Patent: US2003/55085, 2003, A1,
  • 5
  • [ 557-21-1 ]
  • [ 139585-48-1 ]
  • [ 89809-63-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2462 - 2471
  • 6
  • [ 41288-96-4 ]
  • [ 89809-63-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2462 - 2471
  • 7
  • [ 14906-61-7 ]
  • [ 7677-24-9 ]
  • [ 24059-89-0 ]
  • [ 89809-63-2 ]
Reference: [1] Heterocycles, 1984, vol. 22, # 1, p. 93 - 96
  • 8
  • [ 327056-62-2 ]
  • [ 124-41-4 ]
  • [ 89809-63-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 42, p. 11124 - 11128[2] Angew. Chem., 2013, vol. 125, # 42, p. 11330 - 11334,5
  • 9
  • [ 89809-63-2 ]
  • [ 327056-65-5 ]
YieldReaction ConditionsOperation in experiment
24% With sodium hydroxide; hydroxylamine hydrochloride In ethanol Using the general procedure for the synthesis of amidoximes, 2-cyano-5-methoxypyridine (270 mg, 2.01 mmol), a solution of hydroxylamine hydrochloride (0.457 ml of 5 M, 2.28 mmol) in ethanol (4 mL), and sodium hydroxide (0.230 mL of 10 N, 2.30 mmol) were heated at reflux for 24 hours.
Standard work up afforded 79 mg (24percent) of 5-methoxypyrid-2-ylamidoxime.
Reference: [1] Patent: US2003/55085, 2003, A1,
  • 10
  • [ 89809-63-2 ]
  • [ 905306-69-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 42, p. 11124 - 11128[2] Angew. Chem., 2013, vol. 125, # 42, p. 11330 - 11334,5
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