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[ CAS No. 56633-75-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56633-75-1
Chemical Structure| 56633-75-1
Chemical Structure| 56633-75-1
Structure of 56633-75-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56633-75-1 ]

CAS No. :56633-75-1 MDL No. :MFCD01863750
Formula : C6H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ADSALMJPJUKESW-YFKPBYRVSA-N
M.W : 129.16 Pubchem ID :2761541
Synonyms :

Calculated chemistry of [ 56633-75-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.33
TPSA : 49.33 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) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -2.43
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : -0.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.02
Solubility : 1360.0 mg/ml ; 10.5 mol/l
Class : Highly soluble
Log S (Ali) : 1.93
Solubility : 11100.0 mg/ml ; 86.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.4 mg/ml ; 0.282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 56633-75-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56633-75-1 ]

* 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 [ 56633-75-1 ]
  • Downstream synthetic route of [ 56633-75-1 ]

[ 56633-75-1 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 104553-43-7 ]
  • [ 56633-75-1 ]
Reference: [1] Synlett, 2002, # 7, p. 1146 - 1148
[2] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
  • 2
  • [ 81838-85-9 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
[2] Synlett, 2002, # 7, p. 1146 - 1148
  • 3
  • [ 164660-17-7 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
[2] Synlett, 2002, # 7, p. 1146 - 1148
  • 4
  • [ 468071-45-6 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
[2] Synlett, 2002, # 7, p. 1146 - 1148
  • 5
  • [ 468071-50-3 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
[2] Synlett, 2002, # 7, p. 1146 - 1148
  • 6
  • [ 72500-25-5 ]
  • [ 56633-75-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 4, p. 361 - 366
  • 7
  • [ 16809-92-0 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
  • 8
  • [ 569679-82-9 ]
  • [ 56633-75-1 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 18, p. 3253 - 3265
  • 9
  • [ 121378-49-2 ]
  • [ 56633-75-1 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 10
  • [ 121378-45-8 ]
  • [ 56633-75-1 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 11
  • [ 121378-47-0 ]
  • [ 56633-75-1 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1989, vol. 322, p. 99 - 103
  • 12
  • [ 24424-99-5 ]
  • [ 56633-75-1 ]
  • [ 56502-01-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 4, p. 361 - 366
[2] Chemistry - An Asian Journal, 2014, vol. 9, # 4, p. 1060 - 1067
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