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[ CAS No. 4720-64-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4720-64-3
Chemical Structure| 4720-64-3
Chemical Structure| 4720-64-3
Structure of 4720-64-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4720-64-3 ]

CAS No. :4720-64-3 MDL No. :MFCD13178698
Formula : C6H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :PTSGHGGLRADEFP-UHFFFAOYSA-N
M.W : 113.16 Pubchem ID :14146878
Synonyms :

Calculated chemistry of [ 4720-64-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.76
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 18.2 mg/ml ; 0.161 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 29.9 mg/ml ; 0.265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 5.58 mg/ml ; 0.0493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 4720-64-3 ]

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

Application In Synthesis of [ 4720-64-3 ]

* 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 [ 4720-64-3 ]
  • Downstream synthetic route of [ 4720-64-3 ]

[ 4720-64-3 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 172847-13-1 ]
  • [ 4720-64-3 ]
  • [ 3298-16-6 ]
Reference: [1] Patent: WO2011/75699, 2011, A2, . Location in patent: Page/Page column 149
[2] Patent: WO2012/170845, 2012, A2, . Location in patent: Page/Page column 91-92
  • 2
  • [ 1757-42-2 ]
  • [ 4720-64-3 ]
  • [ 3298-16-6 ]
Reference: [1] Patent: WO2011/75699, 2011, A2,
[2] Patent: WO2012/170845, 2012, A2,
  • 3
  • [ 916843-39-5 ]
  • [ 4720-64-3 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With triphenylphosphine In tetrahydrofuran at 40℃;
Stage #2: With water In tetrahydrofuran for 18 h;
To a solution of ethyl 5 -azido-3 -methyl valerate (4.44 g, 24 mmole) in dry tetrahydrofuran (25 ml), triphenyphosphine (6.29 g, 24 mmole) was added at stirring. The reaction mixture warmed up (to about 4O0C) and nitrogen gas evolved. After the gas evolution ceased, water (0.43 ml, 24 mmole) was added and the reaction mixture was stirred overnight (18 hours). The clear solution was evaporated (in good vacuum at 400C), the solid residue was suspended in a mixture of ether (50 ml) and hexane (50 ml) and stirred for 2 hours. The triphenylphosphine oxide was filtered, washed with ice cold ether (5 x 10 ml), and the combined solutions were evaporated (in good vacuum at 45°C). The solid residue (3.91 g) was chromatographed on silica gel (100 g) with ethyl acetate-methanol mixture (9-1, v/v, RfO.22, visualization with P-Mo-acid), giving the pure product (2.52 g, 93 percent) as not hygroscopic white solid, mp: 89-910C.
Reference: [1] Patent: WO2006/133303, 2006, A1, . Location in patent: Page/Page column 84-85
  • 4
  • [ 172847-13-1 ]
  • [ 4720-64-3 ]
  • [ 3298-16-6 ]
Reference: [1] Patent: WO2011/75699, 2011, A2, . Location in patent: Page/Page column 149
[2] Patent: WO2012/170845, 2012, A2, . Location in patent: Page/Page column 91-92
  • 5
  • [ 626-58-4 ]
  • [ 4720-64-3 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 12, p. 1331 - 1338
  • 6
  • [ 96013-55-7 ]
  • [ 4720-64-3 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 5, p. 657 - 660
  • 7
  • [ 1757-42-2 ]
  • [ 7664-93-9 ]
  • [ 4720-64-3 ]
Reference: [1] Patent: US5854234, 1998, A,
[2] Patent: US6046211, 2000, A,
  • 8
  • [ 101524-32-7 ]
  • [ 4720-64-3 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 12, p. 1331 - 1338
  • 9
  • [ 1757-42-2 ]
  • [ 4720-64-3 ]
  • [ 3298-16-6 ]
Reference: [1] Patent: WO2011/75699, 2011, A2,
[2] Patent: WO2012/170845, 2012, A2,
  • 10
  • [ 1121-84-2 ]
  • [ 4720-64-3 ]
Reference: [1] Patent: WO2006/133303, 2006, A1,
  • 11
  • [ 4166-53-4 ]
  • [ 4720-64-3 ]
Reference: [1] Patent: WO2006/133303, 2006, A1,
  • 12
  • [ 5666-88-6 ]
  • [ 4720-64-3 ]
Reference: [1] Patent: WO2006/133303, 2006, A1,
  • 13
  • [ 96013-56-8 ]
  • [ 4720-64-3 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 5, p. 657 - 660
  • 14
  • [ 103621-57-4 ]
  • [ 4720-64-3 ]
  • [ 103621-66-5 ]
  • [ 74-89-5 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 19, p. 5997 - 6003
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