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[ CAS No. 26893-73-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26893-73-2
Chemical Structure| 26893-73-2
Chemical Structure| 26893-73-2
Structure of 26893-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 26893-73-2 ]

CAS No. :26893-73-2 MDL No. :MFCD06800962
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KSWBODXXZITTPO-UHFFFAOYSA-N
M.W :153.14 Pubchem ID :570891
Synonyms :

Calculated chemistry of [ 26893-73-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.69
TPSA : 59.42 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.93 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.27 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.73 mg/ml ; 0.0309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 26893-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26893-73-2 ]

* 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 [ 26893-73-2 ]
  • Downstream synthetic route of [ 26893-73-2 ]

[ 26893-73-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 19621-92-2 ]
  • [ 74-88-4 ]
  • [ 26893-73-2 ]
YieldReaction ConditionsOperation in experiment
87% With sodium hydroxide In tetrahydrofuran; methanol; chloroform; water; toluene PREPARATION 234
6-Methoxy-pyridine-2-carboxylic acid
To 6-hydroxypicolinic acid (1.39 g, 10.0 mmol) in toluene (35 mL) was added silver oxide (2.43 g, 10.5 mmol) and the mixture was stirred for 30 minutes.
To the reaction was added iodomethane (1.31 mL, 21.0 mmol), and the reaction was heated to reflux overnight.
The reaction was filtered over celite and concentrated to give 1.45 g of the methyl ester as a yellow solid.
The resulting solid was dissolved in tetrahydrofuran (50 mL), and added to a solution of 5N NaOH (20 mL, 100 mmol) and water (5 mL).
After one hour, the reaction was acidified to pH 3 with 5N HCl and concentrated.
To the resulting white solids was added 20percent MeOH/CHCl3 and the mixture was sonicated for 20 minutes.
The mixture was filtered, and the mother liquor was dried over MgSO4 and concentrated to give 1.33 g of the title compound as a white solid, 87percent yield.
1H NMR: consistent with structure. MS (ion spray) 152 (M-).
Reference: [1] Patent: US2003/100576, 2003, A1,
  • 2
  • [ 26893-73-2 ]
  • [ 63071-12-5 ]
YieldReaction ConditionsOperation in experiment
69%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h;
Stage #2: With water; rochelle salt In tetrahydrofuran at 20℃; for 1 h;
Step A: Preparation of (6-methoxypyridin-2-yl)methanol: A cold solution of6-methoxypicolinic acid (1.8 g, 11.8 mmol) in tetrahydrofuran (0.3M, 40 mL) was treated with lithium aluminum hydride (11.8 mL, 11.8 mmol) at 0 °C. This mixture was stirred at 0 °C for 30 minutes, poured into a beaker containing aqueous saturated Rochelle's salt and stirring at ambient temperature continued for 1 hour. The product was extracted from EtO Ac, dried (phase separator silicone treated filter paper) paper, concentrated (1.13 g, 69percent yield) as a clear oil.
Reference: [1] Patent: WO2012/82689, 2012, A1, . Location in patent: Page/Page column 133
[2] Patent: WO2012/27261, 2012, A1, . Location in patent: Page/Page column 577
  • 3
  • [ 26893-73-2 ]
  • [ 156094-63-2 ]
Reference: [1] Patent: WO2012/27261, 2012, A1,
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