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[ CAS No. 17945-79-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17945-79-8
Chemical Structure| 17945-79-8
Chemical Structure| 17945-79-8
Structure of 17945-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17945-79-8 ]

CAS No. :17945-79-8 MDL No. :MFCD12828284
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :QYSOMFUUWROROT-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :23273466
Synonyms :

Calculated chemistry of [ 17945-79-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.79
TPSA : 33.12 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.26 mg/ml ; 0.0348 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 11.0 mg/ml ; 0.0726 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.134 mg/ml ; 0.000889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 17945-79-8 ]

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 [ 17945-79-8 ]

* 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 [ 17945-79-8 ]
  • Downstream synthetic route of [ 17945-79-8 ]

[ 17945-79-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 395652-44-5 ]
  • [ 17945-79-8 ]
YieldReaction ConditionsOperation in experiment
88% With palladium hydroxide 10 wt. % on activated carbon; hydrogen In ethanol A 0.23 M solution of 4-(2-pyridyl)-but-3-yn-1-ol (0.4 g, 2.72 mmol) in EtOH (12 mL)was passed through the H-Cube® hydrogenator flow reactor provided with 10percent Pd(OH)2 cartridge (flow rate: 1.0 mL/min; P = 1.0 bar, T = 25°C). The outcoming solution was concentrated to dryness, leading to the title compound (0.36 g, 88percent), which was used in the next step without any further purification. R = 1.11 mm. MS (ESI) mlz: 152 [M-H], 174 [M-Na].‘H NMR (DMSO-d6): ö = 8.49—8.43 (m, 2H), 7.68 (td, 1H, J= 7.6, 1.9 Hz), 7.23 (d, 1H, J 7.6Hz), 7.18 (ddd, 1H, J= 7.6, 5.4, 1.9 Hz), 3.40 (t, 2H, J= 6.6 Hz), 2.71 (t, 2H, J= 6.6 Hz), 1.74—1.63 (m, 2H), 1.50—1.39 (m, 2H).
Reference: [1] European Journal of Organic Chemistry, 2011, # 2, p. 271 - 279
[2] Patent: WO2014/144836, 2014, A2, . Location in patent: Paragraph 0528; 0529
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
  • 2
  • [ 121056-68-6 ]
  • [ 17945-79-8 ]
YieldReaction ConditionsOperation in experiment
2.14 g With lithium aluminium tetrahydride In diethyl ether at 5 - 20℃; for 5 h; Inert atmosphere In a nitrogen atmosphere, aluminum lithium hydride (0.90 g, 23.7 mmol) and dry ether (20 mL) were put in a 200-mL flask, and stirred at 5° C. in an iced water bath.
A dry ether (10 mL) solution of the crude product of methyl 4-(2-pyridyl)butyrate (5.17 g, 28.8 mmol) was dropwise added thereto at 10° C. or lower, and stirred at the same temperature for 2 hours.
Further, this was heated up to room temperature and stirred for 3 hours.
A saturated aqueous Rochelle salt solution (100 mL) and ether (20 mL) were added thereto, stirred overnight, and the organic layer was separated.
The aqueous layer was extracted with ether (100 mL), and the combined organic layers were washed with 20percent saline water (100 mL), dried with sodium sulfate and concentrated to give a crude product (3.98 g).
This was distilled under reduced pressure to give 2.14 g (2-stage yield 44.8percent, purity 95.8percent) of 2-pyridine-butanol.
Reference: [1] Patent: US2018/72670, 2018, A1, . Location in patent: Paragraph 0102-0103
  • 3
  • [ 84199-93-9 ]
  • [ 17945-79-8 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
[2] Yakugaku Zasshi, 1955, vol. 75, p. 593,597[3] Chem.Abstr., 1956, p. 5656
  • 4
  • [ 100-69-6 ]
  • [ 17945-79-8 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
  • 5
  • [ 84199-92-8 ]
  • [ 17945-79-8 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
  • 6
  • [ 109-04-6 ]
  • [ 17945-79-8 ]
Reference: [1] Patent: WO2014/144836, 2014, A2,
  • 7
  • [ 16927-00-7 ]
  • [ 17945-79-8 ]
Reference: [1] Patent: US2018/72670, 2018, A1,
  • 8
  • [ 86480-63-9 ]
  • [ 17945-79-8 ]
Reference: [1] Patent: US2018/72670, 2018, A1,
  • 9
  • [ 103-74-2 ]
  • [ 17945-79-8 ]
Reference: [1] Patent: US2018/72670, 2018, A1,
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