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[ CAS No. 19230-59-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19230-59-2
Chemical Structure| 19230-59-2
Chemical Structure| 19230-59-2
Structure of 19230-59-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19230-59-2 ]

CAS No. :19230-59-2 MDL No. :MFCD07367922
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :DVGNYVVFWIWKON-UHFFFAOYSA-N
M.W :123.15 Pubchem ID :13089810
Synonyms :

Calculated chemistry of [ 19230-59-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.7
TPSA : 22.12 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.26 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 3.14 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.395 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 19230-59-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19230-59-2 ]

* 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 [ 19230-59-2 ]
  • Downstream synthetic route of [ 19230-59-2 ]

[ 19230-59-2 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1628-89-3 ]
  • [ 100367-39-3 ]
  • [ 13472-59-8 ]
  • [ 19230-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
[2] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 2
  • [ 19230-59-2 ]
  • [ 89694-10-0 ]
YieldReaction ConditionsOperation in experiment
74% at 0 - 20℃; (lb) 2-Methoxy-3-methyl-5-nitropyridine [Formula 9]; Concentrated sulfuric acid (5 ml) and fuming nitric acid (5 ml) were added to 2-methoxy-3- methylpyridine (1.61 g, 13.1 mmol) under ice cooling, and stirred at 0°C for 1 hour and further stirred at room temperature overnight. The reaction mixture was poured onto ice, neutralized with ammonia solution, extracted with ethyl acetate, dried over magnesium sulfate, the solvent was evaporated, thereby yielding the title compound (1.63 g, 9.71 mmol, and 74percent). 1H NMR(400MHz, DMSO-d6) 8 ppm; 2.25(3H, s), 4.04(3H, s), 8.37-8.40(lH, m), 8.92-8.95 (1H, m).
Reference: [1] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 63
  • 3
  • [ 108-99-6 ]
  • [ 13472-56-5 ]
  • [ 19230-59-2 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
[2] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
  • 4
  • [ 1628-89-3 ]
  • [ 100367-39-3 ]
  • [ 13472-59-8 ]
  • [ 19230-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
[2] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 5
  • [ 2369-18-8 ]
  • [ 124-41-4 ]
  • [ 19230-59-2 ]
YieldReaction ConditionsOperation in experiment
62% for 0.25 h; Heating / reflux Examples; Example 1; 5-Methoxy-2-(((4-methoxy-3-methyl-2- pyridinyl)methyl)sulfinyl)-6-methyl-3H-imidazo[4,5- b] pyridineSodium salt [Formula 7]; (la) 2-Methoxy-3-methylpyridine [Formula 8]; A mixture of 2-fluoro-3-methylpyridine(2.34 g, 21.1 mmol) and a 28percent sodium methoxide methanol solution (7.72 g, 40 mmol) was stirred for 15 minutes under reflux. After the reaction was completed, water was poured into the reaction mixture, and after neutralized, the reaction mixture was extracted with ethyl acetate., dried over magnesium sulfate, and the solvent was evaporated, thereby yielding the title compound (1.62 g, 13.1 mmol, 62percent) as a colorless liquid. 1H NMR(400MHz, DMSO-d6) No. ppm; 2.13 (3H, 3.86(3H, s), 6.87-6.90(lH, m), 7.49-7.55'(lH, m), 7.96-8.02(lH, m) .
Reference: [1] Patent: WO2005/103049, 2005, A1, . Location in patent: Page/Page column 61-62
  • 6
  • [ 1628-89-3 ]
  • [ 74-88-4 ]
  • [ 19230-59-2 ]
  • [ 101773-64-2 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 10, p. 1685 - 1689
  • 7
  • [ 1628-89-3 ]
  • [ 106-95-6 ]
  • [ 19230-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 8
  • [ 1628-89-3 ]
  • [ 74-88-4 ]
  • [ 19230-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 9
  • [ 1628-89-3 ]
  • [ 100367-39-3 ]
  • [ 13472-59-8 ]
  • [ 19230-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
[2] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 10
  • [ 1628-89-3 ]
  • [ 19230-59-2 ]
  • [ 112197-15-6 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 11
  • [ 108-99-6 ]
  • [ 13472-56-5 ]
  • [ 19230-59-2 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
[2] Tetrahedron Letters, 1990, vol. 31, # 5, p. 775 - 776
  • 12
  • [ 1628-89-3 ]
  • [ 19230-59-2 ]
  • [ 112197-15-6 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 7, p. 1367 - 1371
  • 13
  • [ 19230-59-2 ]
  • [ 867012-70-2 ]
Reference: [1] Patent: WO2005/103049, 2005, A1,
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