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[ CAS No. 138487-20-4 ] {[proInfo.proName]}

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Chemical Structure| 138487-20-4
Chemical Structure| 138487-20-4
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Product Details of [ 138487-20-4 ]

CAS No. :138487-20-4 MDL No. :MFCD12808175
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :GTWACVFJDRATJU-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :10582917
Synonyms :

Calculated chemistry of [ 138487-20-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.64 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 11.8 mg/ml ; 0.0799 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.703 mg/ml ; 0.00478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 138487-20-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 138487-20-4 ]

* 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 [ 138487-20-4 ]
  • Downstream synthetic route of [ 138487-20-4 ]

[ 138487-20-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 138487-20-4 ]
  • [ 60753-14-2 ]
YieldReaction ConditionsOperation in experiment
89% With palladium 10% on activated carbon; hydrogen In ethanol A solution of 4-(3-pyridyl)-but-3-yn-1-ol (0.32 g, 2.2 mmol) in EtOH (44 mL) was passed through the H-Cube® hydrogenator flow reactor provided with a 10percent Pd/C cartridge (flow rate: 1.0 mL/min; P = 1.0 bar; T = 3 5°C). The outcoming solution was concentrated to dryness giving an oily residue (0.31 g). Purification by typical silica gel flash chromatography(CH2C12/MeOH, 95:5), afforded the pure title compound (0.294 g, 89percent), as a colorless liquid. R = 1.16 mm. MS (ESI) m/z: 152 [M-H]. ‘H NMR (DMSO-d6): ö 8.43 (m, 1H), 8.38 (dd, 1H, J= 4.8, 1.5 Hz), 7.61 (dt, 1H, J= 7.8, 2.1 Hz), 7.30 (dd, 1H, J= 7.8, 4.8 Hz), 4.37 (t, 1H, J= 5.2 Hz), 3.41 (q, 2H, J= 5.2 Hz), 2.59 (t, 2H, J= 7.7 Hz), 1.64-1.55 (m, 2H), 1.47-1.38 (m, 2H).
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 6, p. 2573 - 2590
[2] Patent: WO2014/144836, 2014, A2, . Location in patent: Paragraph 0614; 0615
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
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