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[ CAS No. 64191-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64191-13-5
Chemical Structure| 64191-13-5
Structure of 64191-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64191-13-5 ]

CAS No. :64191-13-5 MDL No. :MFCD09749904
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JWYOAMOZLZXDER-WHFBIAKZSA-N
M.W : 129.16 Pubchem ID :10997062
Synonyms :

Calculated chemistry of [ 64191-13-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.32
TPSA : 63.32 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) : -8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : -2.0
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.69
Solubility : 626.0 mg/ml ; 4.84 mol/l
Class : Highly soluble
Log S (Ali) : 1.19
Solubility : 2020.0 mg/ml ; 15.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.22
Solubility : 213.0 mg/ml ; 1.65 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 64191-13-5 ]

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

Application In Synthesis of [ 64191-13-5 ]

* 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 [ 64191-13-5 ]
  • Downstream synthetic route of [ 64191-13-5 ]

[ 64191-13-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 611-10-9 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 2
  • [ 359586-68-8 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 3
  • [ 359586-66-6 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 4
  • [ 136237-71-3 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 23, p. 6644 - 6655
  • 5
  • [ 188818-72-6 ]
  • [ 64191-13-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 35, p. 8351 - 8359
  • 6
  • [ 909786-12-5 ]
  • [ 64191-13-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 35, p. 8351 - 8359
  • 7
  • [ 909786-07-8 ]
  • [ 64191-13-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 35, p. 8351 - 8359
  • 8
  • [ 909786-18-1 ]
  • [ 64191-13-5 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 35, p. 8351 - 8359
  • 9
  • [ 136315-71-4 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 23, p. 6644 - 6655
  • 10
  • [ 136237-70-2 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 23, p. 6644 - 6655
  • 11
  • [ 24424-99-5 ]
  • [ 64191-13-5 ]
  • [ 143679-80-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
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